Search results for "computational"
showing 10 items of 5884 documents
First-principles modelling for time-resolved ARPES under different pump-probe conditions
2021
First-principles methods for time-resolved angular resolved photoelectron spectroscopy play a pivotal role in providing interpretation and microscopic understanding of the complex experimental data and in exploring novel observables or observation conditions that may be achieved in future experiments. Here we describe an efficient, reliable and scalable first-principles method for tr-ARPES based on time-dependent density functional theory including propagation and surface effects usually discarded in the widely used many-body techniques based on computing the non-equilibrium spectral function and discuss its application to a variety of pump–probe conditions. We identify four conditions, dep…
On the vibrations of a mechanically based non-local beam model
2012
The vibration problem of a Timoshenko non-local beam is addressed. The beam model involves assuming that the equilibrium of each volume element is attained due to contact forces and long-range body forces exerted, respectively, by adjacent and non-adjacent volume elements. The contact forces result in the classical Cauchy stress tensor while the long-range forces are taken as depending on the product of the interacting volume elements and on their relative displacement through a material-dependent distance-decaying function. To derive the motion equations and the related mechanical boundary conditions, the Hamilton's principle is applied The vibration problem of a Timoshenko non-local beam …
Hamiltonian structural analysis of curved beams with or without generalized two-parameter foundation
2013
The solution of curved Timoshenko beams with or without generalized two-parameter elastic foundation is presented. Beam can be subjected to any kind of loads and imposed external actions, distributed or concentrated along the beam. It can have external and internal restraints and any kind of internal kinematical or mechanical discontinuity. Moreover, the beam may have any spatial curved geometry, by dividing the entire structure into segments of constant curvature and constant elastic properties, each segment resting or not on elastic foundation. The foundation has six parameters like a generalized Winkler soil with the addition of other two parameters involving the link between settlements…
Fractional visco-elastic Timoshenko beam from elastic Euler-Bernoulli beam
2014
The Euler–Bernoulli beam theory is well established in such a way that engineers are very confident with the determination of the stress field or deflections of the elastic beam based on this theory. In contrast, Timoshenko theory is not so much used by engineers. However, in some cases, Euler–Bernoulli theory, which neglects the effect of transversal shear deformation, yields unacceptable results. For instance, when dealing with visco-elastic behavior, shear deformations play a fundamental role. Recent studies on the response evaluation of a visco-elastic Euler–Bernoulli beam under quasi-static and dynamic loads have been stressed that for better capturing of the visco-elastic behavior, a …
On the Effect of Slotted Blades on Savonius Wind Generator Performances by CFD Analysis
2012
In this paper a new bucket configuration for Savonius wind generator is proposed. With the aim to increase the effect of the overlap ratio RS on the wind turbine performances and to increase the amount of lift force able to produce torque and power, slotted blades are investigated by means of the Computational Fluid Dynamics analysis. The numerical analyses are performed by Comsol Multiphysics® and the results obtained for a Savonius wind turbine with overlap only are compared to numerical and experimental benchmarks. Parametric analyses are performed, for fixed overlap ratio, by varying the slot angle β and the results show that for low angle β the Savonius rotor exploits improved performa…
Modelling of combined ICRF and NBI heating in JET hybrid plasmas
2017
During the 2015-2016 JET campaigns many efforts have been devoted to the exploration of high performance plasma scenarios envisaged for ITER operation. In this paper we model the combined ICRF+NBI heating in selected key hybrid discharges using PION. The antenna frequency was tuned to match the cyclotron frequency of minority hydrogen (H) at the center of the tokamak coinciding with the second harmonic cyclotron resonance of deuterium. The modelling takes into account the synergy between ICRF and NBI heating through the second harmonic cyclotron resonance of deuterium beam ions which allows us to assess its impact on the neutron rate RNT. We evaluate the influence of H concentration which w…
Intrusion of nonwetting liquid in paper
2007
The saturation curve of a sample of paper board was measured with mercury-intrusion porosimetry, and the three-dimensional structure of its pore space was determined by x-ray tomographic imaging. Ab initio numerical simulation of intrusion on the tomographic reconstruction, based on the lattice-Boltzmann method, was in excellent agreement with the measured saturation curve. A numerical invasion-percolation simulation in the same tomographic reconstruction showed good agreement with the lattice-Boltzmann simulation. The access function of the sample, determined from the saturation curve and the pore-throat distribution determined from the tomographic reconstruction, indicated that the ink-bo…
Multi-label Classification Using Stacked Hierarchical Dirichlet Processes with Reduced Sampling Complexity
2018
Nonparametric topic models based on hierarchical Dirichlet processes (HDPs) allow for the number of topics to be automatically discovered from the data. The computational complexity of standard Gibbs sampling techniques for model training is linear in the number of topics. Recently, it was reduced to be linear in the number of topics per word using a technique called alias sampling combined with Metropolis Hastings (MH) sampling. We propose a different proposal distribution for the MH step based on the observation that distributions on the upper hierarchy level change slower than the document-specific distributions at the lower level. This reduces the sampling complexity, making it linear i…
The Effect of Calcium on the Cohesive Strength and Flexural Properties of Low-Methoxyl Pectin Biopolymers.
2019
Abstract: Pectin binds the mesothelial glycocalyx of visceral organs, suggesting its potential role as a mesothelial sealant. To assess the mechanical properties of pectin films, we compared pectin films with a less than 50% degree of methyl esterification (low-methoxyl pectin, LMP) to films with greater than 50% methyl esterification (high-methoxyl pectin, HMP). LMP and HMP polymers were prepared by step-wise dissolution and high-shear mixing. Both LMP and HMP films demonstrated a comparable clear appearance. Fracture mechanics demonstrated that the LMP films had a lower burst strength than HMP films at a variety of calcium concentrations and hydration states. The water content also influe…
Elucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective.
2020
The aryl hydrocarbon receptor (AhR) plays an important role in several biological processes such as reproduction, immunity and homoeostasis. However, little is known on the chemical-structural and physicochemical features that influence the activity of AhR antagonistic modulators. In the present report, in vitro AhR antagonistic activity evaluations, based on a chemical-activated luciferase gene expression (AhR-CALUX) bioassay, and an extensive literature review were performed with the aim of constructing a structurally diverse database of contaminants and potentially toxic chemicals. Subsequently, QSAR models based on Linear Discriminant Analysis and Logistic Regression, as well as two tox…