Search results for "simulations"
showing 10 items of 288 documents
A Rule-Based Method to Model Myocardial Fiber Orientation for Simulating Ventricular Outflow Tract Arrhythmias
2017
Comunicació presentada a: FIMH 2017 9th International Conference, celebrada a Toronto, Canadà, de l'11 al 13 de juny de 2017. Myocardial fiber orientation determines the propagation of electrical waves in the heart and the contraction of cardiac tissue. One common approach for assigning fiber orientation to cardiac anatomi- cal models are Rule-Based Methods (RBM). However, RBM have been developed to assimilate data mostly from the Left Ventricle. In conse- quence, fiber information from RBM does not match with histological data in other areas of the heart, having a negative impact in cardiac simulations beyond the LV. In this work, we present a RBM where fiber orientation is separately mode…
Evaluation des simulations spatiales
2006
The general topic is the evaluation of prospective scenarios for urban planning, especially for the management of urban built up areas. Several models of land-use and land-cover change (LUCC), based on different assumptions, allow producing realistic simulations of urban growth. Three ways can be distinguished for measuring the quality of modelings: 1. The choice of a model and its calibration; 2. The validation (showing if results are realistic); 3. The evaluation (showing if results respect defined planning goals). Measurement methods must be associated to these three steps.
Structural organization of surfactant aggregates in vacuo: a molecular dynamics and well-tempered metadynamics study
2015
Experimental investigations using mass spectrometry have established that surfactant molecules are able to form aggregates in the gas phase. However, there is no general consensus on the organization of these aggregates and how it depends on the aggregation number and surfactant molecular structure. In the present paper we investigate the structural organization of some surfactants in vacuo by molecular dynamics and well-tempered metadynamics simulations to widely explore the space of their possible conformations in vacuo. To study how the specific molecular features of such compounds affect their organization, we have considered as paradigmatic surfactants, the anionic single-chain sodium …
Conformation of Polyethylene Glycol inside Confined Space: Simulation and Experimental Approaches
2021
The modification of the inner nanopore wall by polymers is currently used to change the specific properties of the nanosystem. Among them, the polyethylene glycol (PEG) is the most used to prevent the fouling and ensure the wettability. However, its properties depend mainly on the chain structure that is very difficult to estimate inside this confined space. Combining experimental and simulation approaches, we provide an insight to the consequence of the PEG presence inside the nanopore on the nanopore properties. We show, in particular, that the cation type in the electrolyte, together with the type of electrolyte (water or urea), is at the origin of the ion transport modification in the n…
Numerical model for composite material with polymer matrix reinforced by carbon nanotubes
2008
Due to the high stiffness and strength, as well as their ability to act as conductors, carbon nanotubes are under intense investigation as fillers in polymeric materials. The nature of the carbon nanotube/polymer bonding and the curvature of the carbon nanotubes within the polymer have arisen as particular factors in the efficacy of the carbon nanotubes to actually provide any enhanced stiffness or strength to the nanocomposite. Here the effects of carbon nanotube curvature and interface interaction with the matrix on the nanocomposite stiffness are investigated using nanomechanical analysis. In particular, the effects of poor bonding and thus poor shear lag load transfer to the carbon nano…
Highly Defined, Colloid‐Like Ionic Clusters in Solution
2012
Many societal challenges at the beginning of the 21st century lead to an apparent and growing need for functional materials and novel ways of materials synthesis and assembly. Rising to the challenge, the utilization of small, self-assembling building blocks for the bottom-up construction of new types of polymers and nanostructures has enjoyed increasing popularity among materials researchers in the recent past. Supramolecular materials like foldamers, surface films, nanoparticles, etc. are created by exploiting noncovalent forces [1] leading to an ordered arrangement of nanoscale building blocks. [2] In the search for new polymers based on noncovalent molecular forces, we are motivated by …
Third virial coefficient for 4-arm and 6-arm star polymers
2008
We discuss the computation of the third virial coefficient in polymer systems, focusing on an additional contribution absent in the case of monoatomic fluids. We determine the interpenetration ratio and several quantities that involve the third virial coefficient for star polymers with 4 and 6 arms in the good-solvent regime, in the limit of a large degree of polymerization.
Pattern-recognising Polymer Adsorption on Structured Surfaces: Gaussian Polymers vs. Freely Jointed Chains
2014
Abstract Selective adsorption of homopolymers is exploited as a model for pattern recognition. To this end the strong adsorption regime of Gaussian polymers adsorbed on a regularly structured surface is investigated for square and triangular lattices within a discrete Edwards model. The equilibrium behaviour of the specific heat, the gyration tensor and the (nematic) bond order tensor are analysed and compared to the properties for adsorbed freely jointed polymer chains.
No-Flow Temperature in Injection Molding Simulation
2010
Most injection molding simulation packages use the no-flow temperature (NFT) as a means of determining whether the polymer flows or is solid. The NFT is not well defined, and a standard method for measuring it does not exist. A sensitivity analysis of the filling stage has been carried out with two different packages [VISI Flow (Vero Software Limited, Gloucestershire, UK) and Moldflow (Autodesk, Inc., San Rafael, CA)] to estimate the influence of the NFT on the main processing parameters. The NFT has a large influence on the thickness of the frozen layer, but it does not appreciably affect the filling pressure. Because the NFT affects the frozen layer, an effect on the estimation of shrinka…
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…