Modelling of Transport in Porous Solids：在多孔固体运输建模[精品].ppt

Modelling of Transport within Porous Solids Sean Rigby Chemical Engineering Problems being addressed Intrusion and extrusion of a non-wetting fluid within porous solids simulation of mercury porosimetry Coupled diffusion and reaction with coke deposition in porous heterogeneous catalysts * Mercury porosimetry Pore structure characterisation technique based on non-wetting property of mercury. Can be used to obtain porosity, pore-size distribution, and pore connectivity descriptors. Indirect technique, so interpretation of data is ambiguous, and requires a model. More understanding of the physical processes involved should improve interpretation of raw data. * Mercury porosimetry simulations Characterise pore structure using MRI. Simulate mercury intrusion and retraction in structural models based upon MR images. Predict spatial distribution of entrapped mercury (and pressure-volume curves). Compare with X-ray tomography images (and other data). * MR data MR provides 128x128x14 grid-size map of the spatial distribution of porosity, pore size and tortuosity for ~2-3 mm dia. pellets. Image voxel 40x40x250 mm * Porosimetry simulations Predict mercury intrusion and extrusion using an pseudo-equilibrium, percolation-based model. Obtain predicted spatial distribution of mercury for 2D slices. * X-ray tomography Compare model predictions with X-ray images using image analysis techniques, e.g. determine typical mercury ganglion size using auto-correlation function. Pellet dia. ~ 3 mm; Voxels 14x14x14 mm 2D grid size typically 220x220 pixels * On-going work Adapt pseudo-equilibrium model to include kinetic effects during retraction. Leading to increase in computing demands. * Computing requirements Progress limited by time required for simulations/image analysis to run on a PC. Simulations take ~1 day on good desktop PC. Image analysis takes ~2-3 days on PC. * Coupled diffusion and reaction processes Many diffusion-limited reactions in porous heterogeneous catalysts are accomp