Search results for "Simulation"

Theory and Simulation of Multiphase Polymer Systems

2010

The theory of multiphase polymer systems has a venerable tradition. The 'classical' theory of polymer demixing, the Flory-Huggins theory, was developed already in the forties of the last century. It is still the starting point for most current approaches -- be they improved theories for polymer (im)miscibility that take into account the microscopic structure of blends more accurately, or sophisticated field theories that allow to study inhomogeneous multicomponent systems of polymers with arbitrary architectures in arbitrary geometries. In contrast, simulations of multiphase polymer systems are relatively young. They are still limited by the fact that one must simulate a large number of lar…

Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces.

2021

The recent pandemic triggered numerous societal efforts aimed to control and limit the spread of SARS-CoV-2. One of these aspects is related on how the virion interacts with inanimate surfaces, which might be the source of secondary infection. Although recent works address the adsorption of the spike protein on surfaces, there is no information concerning the long-range interactions between spike and surfaces, experimented by the virion when is dispersed in the droplet before its possible adsorption. Some descriptors, namely the interaction potentials per single protein and global potentials, were calculated in this work. These descriptors, evaluated for the closed and open states of the sp…

SPATIAL DIVERSITY OF CHLORINE RESIDUAL IN A DRINKING WATER DISTRIBUTION SYSTEM: A STUDY CASE

2012

GPU accelerated Monte Carlo simulations of lattice spin models

2011

We consider Monte Carlo simulations of classical spin models of statistical mechanics using the massively parallel architecture provided by graphics processing units (GPUs). We discuss simulations of models with discrete and continuous variables, and using an array of algorithms ranging from single-spin flip Metropolis updates over cluster algorithms to multicanonical and Wang-Landau techniques to judge the scope and limitations of GPU accelerated computation in this field. For most simulations discussed, we find significant speed-ups by two to three orders of magnitude as compared to single-threaded CPU implementations.

Modelling the evolution of cognitive styles.

2019

Abstract Individuals consistently differ in behaviour, exhibiting so-called personalities. In many species, individuals differ also in their cognitive abilities. When personalities and cognitive abilities occur in distinct combinations, they can be described as ‘cognitive styles’. Both empirical and theoretical investigations produced contradicting or mixed results regarding the complex interplay between cognitive styles and environmental conditions. Here we use individual-based simulations to show that, under just slightly different environmental conditions, different cognitive styles exist and under a variety of conditions, can also co-exist. Co-existences are based on individual speciali…

Complex composite structures with integrated piezoelectric transducers

2016

International audience; Nowadays, in different industrial fields as transport or aerospace, a research effort is conducted to reduce the structural weight. One of the most promising solutions is the use of composite structures due to their high stiffness, their low mass density and their low damping factor. At the same time, there is an intensification of the operational dynamic environment and an increase of durability requirements. These different expectations seem to be contradictory. One solution to manage these points is to design and manufacture smart composite structures with a fully distributed set of integrated piezoelec-tric transducers. These structures are able to modify their m…

Mechanical properties of carbon nanotube reinforced nanocomposites

2013

One way to take advantage of the marvelous properties of the carbon nanotubes consists in incorporating them into a matrix to build composite materials. The best candidates for this task are undoubtedly polymers thanks to their strength, toughness, low weight, and easy processing. A mixed model, numerical-analytical, is presented that allows one to predict the elastic properties of carbon nanotube (CNT)/polymer composites containing a random distribution of CNTs, while taking account of the curvature that they show when immersed in the polymer. A three-dimensional model, using a single CNT immersed in an infinite matrix, allows us to numerically evaluate the concentration tensor by evaluati…

Computable majorants of the limit load in Hencky’s plasticity problems

2018

Abstract We propose a new method for analyzing the limit (safe) load of elastoplastic media governed by the Hencky plasticity law and deduce fully computable bounds of this load. The main idea of the method is based on a combination of kinematic approach and new estimates of the distance to the set of divergence free fields. We show that two sided bounds of the limit load are sharp and the computational efficiency of the method is confirmed by numerical experiments.

Density functional/molecular dynamics simulations of phase-change materials

2013

Does ns2 Really Simulate MPLS Networks?

2008

Multi Protocol Label Switching (MPLS) is being used in many corporate networks and public infrastructures and as a backbone technology of many Autonomous Systems. Because of its importance, what is needed is to find out simulators able to simulate MPLS networks whose results reflect the real environment as much as possible. In this article, we will show real measurements from the Railway Infrastructure Administrator (ADIF, the Spanish railway infrastructure manager) MPLS network and we will compare them with the results obtained by the freeware simulator ns2. We will check the level of reliability provided by the simulator and we will know under which parameters its results will be similar …