Search results for "Computer simulation"
showing 10 items of 1054 documents
The rate of polymerization in two loci reaction systems: VDF-HFP precipitation copolymerization in supercritical carbon dioxide
2011
When the copolymerization of vinylidene fluoride (VDF) and hexafluoropropylene (HFP) is carried out in supercritical carbon dioxide (scCO 2) under heterogeneous conditions, the reaction occurs both in the continuous CO 2-rich phase and in the dispersed polymer-rich phase. The two phases being characterized by different values of reactant concentrations and kinetic parameters, one would expect that the reaction kinetics is affected by the polymer phase holdup in the reactor. However, the reaction rate is almost insensitive to the amount of produced polymer, at least at specific reaction conditions. This apparent contradiction is discussed and clarified in this paper by a series of comparativ…
Numerical Simulations of Nanogel Synthesis Using Pulsed Electron Beam
2019
In this work, a new method for numerical simulation of the radiation chemistry of aqueous polymer solutions exposed to a sequence of electron pulses is presented. The numerical simulations are based on a deterministic approach encompassing the conventional homogeneous radiation chemistry of water as well as the chemistry of polymer radicals. The multitude of possible reactions in the macromolecular system is handled by allowing for a large number of macromolecular species. The speciation of macromolecular species is done to account for variations in molecular weight, number of alkyl radicals per chain, number of peroxyl radicals per chain, number of oxyl radicals per chain, and number of in…
Spherical polymer brushes under good solvent conditions: molecular dynamics results compared to density functional theory.
2010
A coarse grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various chain lengths and grafting densities under good solvent conditions, by Molecular Dynamics methods and density functional theory. With increasing chain length the monomer density profile exhibits a crossover to the star polymer limit. The distribution of polymer ends and the linear dimensions of individual polymer chains are obtained, while the inhomogeneous stretching of the chains is characterized by the local persistence lengths. The results on the structure factor of both single chain and full spherical brush as well as the range of applicability of the different theoretic…
Numerical simulations of the dependency of flow pattern on impeller clearance in stirred vessels
2001
The flow and turbulence fields in a fully baffled vessel stirred by a Rushton turbine have been simulated by means of computational fluid dynamics (CFD) techniques. The simulation techniques adopted (the "Sliding-grid" and "Inner-outer" methods) are fully predictive and require no experimental data as boundary or initial conditions. The effect of clearance (C) on the flow patterns in stirred vessels was simulated as the flow field transition observed can be considered a particularly stringent benchmark for the testing of CFD techniques. The results are compared with previously obtained LDA data and show that the double- to single-loop transition experimentally observed when impeller clearan…
Experimental investigation of Brillouin and Raman scattering in a 2SG sulfide glass microstructured chalcogenide fiber.
2008
International audience; In this work, we investigate the Brillouin and Raman scattering properties of a Ge15Sb20S65 chalcogenide glass microstructured single mode fiber around 1.55 microm. Through a fair comparison between a 2-m long chalcogenide fiber and a 7.9-km long classical single mode silica fiber, we have found a Brillouin and Raman gain coefficients 100 and 180 larger than fused silica, respectively.
Crystal shape 2D modeling for transient CZ silicon crystal growth
2013
Abstract A non-stationary axisymmetric model of Czochralski silicon single crystal growth is presented. The model describes transient behavior of crystal–melt, melt–gas and crystal–gas interfaces in connection with PID-based control of crystal diameter by changing crystal pulling velocity and heater power. To calculate significant crystal shape changes, unstructured finite element mesh is used in crystal and melt together with automatic element size control. Heater temperature changes are modeled with a simplified integral model. A numerical simulation example of start cone growth is given.
Evaluation of the Performance of Published Point Defect Parameter Sets in Cone and Body Phase of a 300 mm Czochralski Silicon Crystal
2021
Prediction and adjustment of point defect (vacancies and self-interstitials) distribution in silicon crystals is of utmost importance for microelectronic applications. The simulation of growth processes is widely applied for process development and quite a few different sets of point defect parameters have been proposed. In this paper the transient temperature, thermal stress and point defect distributions are simulated for 300 mm Czochralski growth of the whole crystal including cone and cylindrical growth phases. Simulations with 12 different published point defect parameter sets are compared to the experimentally measured interstitial–vacancy boundary. The results are evaluated for stand…
Experiments and CFD Predictions of Solid Particle Distribution in a Vessel Agitated with Four Pitched Blade Turbines
2001
The distribution of solid particles in a high aspect-ratio baffled tank agitated with four 45° pitched blade turbines (PBT) was investigated using both experimental measurements and CFD simulations. Dilute suspensions of glass beads in water and moderately viscous liquids were considered. The measurement of axial particle concentration profiles was conducted by means of a light attenuation technique. Fully predictive simulations of solid-liquid suspensions were performed using a Sliding-Grid approach coupled with the Eulerian-Eulerian Two Fluid Model and the ‘homogeneous’ two-phase k-ɛ turbulence model. The simulated particle axial concentration profiles were compared with the experimental …
A Novel Disintegration Tester for Solid Dosage Forms Enabling Adjustable Hydrodynamics.
2016
A modified in vitro disintegration test device was designed that enables the investigation of the influence of hydrodynamic conditions on disintegration of solid oral dosage forms. The device represents an improved derivative of the compendial PhEur/USP disintegration test device. By the application of a computerized numerical control, a variety of physiologically relevant moving velocities and profiles can be applied. With the help of computational fluid dynamics, the hydrodynamic and mechanical forces present in the probe chamber were characterized for a variety of device moving speeds. Furthermore, a proof of concept study aimed at the investigation of the influence of hydrodynamic condi…
Investigation of the hemodynamic flow conditions and blood-induced stresses inside an abdominal aortic aneurysm by means of a SPH numerical model.
2019
The estimation of blood flow-induced loads occurring on the artery wall is affected by uncertainties hidden in the complex interaction of the pulsatile flow, the mechanical parameters of the artery, and the external support conditions. To circumvent these difficulties, a specific tool is developed by combining the aorta displacements measured by an electrocardiogram-gated-computed tomography angiography, with the blood velocity field computed by a smoothed particle hydrodynamics (SPH) numerical model. In the present work, the SPH model has been specifically adapted to the solution of the 3D Navier-Stokes equations inside a domain with boundaries of prescribed motion. Images of the abdominal…