Search results for "computational"
showing 10 items of 5884 documents
Wall collision and drug-carrier detachment in dry powder inhalers: Using DEM to devise a sub-scale model for CFD calculations
2018
Abstract In this work, the Discrete Element Method (DEM) is used to simulate the dispersion process of Active Pharmaceutical Ingredients (API) after a wall collision in dry powders inhaler used for lung delivery. Any fluid dynamic effects are neglected in this analysis at the moment. A three-dimensional model is implemented with one carrier particle (diameter 100 μm) and 882 drug particles (diameter 5 μm). The effect of the impact velocity (varied between 1 and 20 m s−1), angle of impact (between 5° and 90°) and the carrier rotation (±100,000 rad s−1) are investigated for both elastic and sticky walls. The dispersion process shows a preferential area of drug detachment located in the southe…
Experiments and predictions of the transition of the flow pattern with impeller clearance in stirred tanks
2001
In the present work, the double- to single-loop flow pattern transition in a stirred vessel equipped with a Rushton turbine is investigated by Laser Doppler anemometry (LDA). In particular, the clearance at which such transition occurs is assessed by comparing axial velocity profiles underneath the impeller. Computational fluid dynamics (CFD) simulations of the same system are carried out, by employing the 'inner-outer' fully predictive computation strategy. The comparison of predicted results with the experimental data collected shows that the transition is well reproduced by simulations. A good agreement on the mean velocities is also observed but for the impeller discharge stream angle t…
Effect of material and geometric parameters on natural convection heat transfer over an eccentric annular-finned tube
2019
In this work, the performance of an eccentric annular finned tube heat exchanger under natural convection conditions has been investigated numerically. The objective of the study is to analyse the ...
A study of Wigner functions for discrete-time quantum walks
2013
We perform a systematic study of the discrete time Quantum Walk on one dimension using Wigner functions, which are generalized to include the chirality (or coin) degree of freedom. In particular, we analyze the evolution of the negative volume in phase space, as a function of time, for different initial states. This negativity can be used to quantify the degree of departure of the system from a classical state. We also relate this quantity to the entanglement between the coin and walker subspaces.
Estimating the temperature evolution of foodstuffs during freezing with a 3D meshless numerical method
2015
Abstract Freezing processes are characterised by sharp changes in specific heat capacity and thermal conductivity for temperatures close to the freezing point. This leads to strong nonlinearities in the governing PDE that may be difficult to resolve using traditional numerical methods. In this work we present a meshless numerical method, based on a local Hermite radial basis function collocation approach in finite differencing mode, to allow the solution of freezing problems. By introducing a Kirchhoff transformation and solving the governing equations in Kirchhoff space, the strength of nonlinearity is reduced while preserving the structure of the heat equation. In combination with the hig…
Design of carborane molecular architectures via electronic structure computations
2009
10 pags, 9 figs
Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnOx clusters
2021
Abstract Data here reported are connected with the research article “Benzyl Alcohol to Benzaldehyde Oxidation on MnO x Clusters: Unraveling Atomistic Features” Gueci et al. [1] . This work described and discussed structural and energetic results, calculated by Density Functional Theory (DFT). In order to get kinetic information, DFT results were refined by an original approach, which will be shortly described in the following article. The crossed analysis of experimental and computational energetic and kinetic data allowed to (i) reconstruct the complicated lattice that connects the primary and secondary mechanisms of the reaction and (ii) identify alternative process pathways capable of by…
Membrane distillation heat transfer enhancement by CFD analysis of internal module geometry
2011
Module geometry optimisation can be a crucial matter in all separation processes using selective or hydrophobic membranes, e.g. reverse osmosis (RO) and membrane distillation (MD). In fact the choice of suitable channel shape and size can dramatically affect the performance of the process. With reference to the membrane distillation process, temperature polarization phenomena and pres¬sure drops along the channels largely affect the process efficiency (i.e. the efficient use of temperature driving force for the passage of vapour through the membrane) as well as pressure distribution, module mechanical resistance and pumping costs. Several works have been presented so far in literature on th…
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations
2018
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index ice surfaces only the outermost molecular layer presents short-range and mid-range disorder and is diffusive. The onset temperature for normal diffusion is much higher than the glass temperature of supercooled water, although the diffusivity of the QLL is higher than that of bulk water at the corresponding temperature. The underlying subsurface layers impose an ordered template, which produces a regular patterning of the ice/water interface at any tempera…
Modelling and simulation of gas-liquid hydrodynamics in mechnically stirred tanks
2007
Abstract Computational fuid dynamics (CFD) is an increasingly important tool for carrying out realistic simulations of process equipment. In the case of multiphase systems the development of CFD models is less advanced than for single-phase systems. In the present work CFD simulations of gas–liquid stirred tanks are reported. An Eulerian–Eulerian multi-fluid approach is used in conjunction with the simplest two-phase extension of the k–ɛ turbulence model. All bubbles are assumed to share the same size. The effect of inter-phase forces on simulation results is separately considered. As concerns drag, it is shown that the sole parameter needed to characterize the dispersed phase behaviour is …