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Porous Materials Characterisation

Our group carries significant experience in the digital reconstruction of composite media as well as in the simulation of various physicochemical processes in porous domains. They develop techniques (stochastic and process based) and the corresponding software for the accurate digital representation of the complex structure of meso- and macroporous matrices. The stochastic methods (gaussian random fields, simulated annealing) respect certain statistical properties of the domains, which can be obtained experimentally from microscopy or Small Angle Scattering. On the other hand the process based methods mimics the underlying processes for the formation of the structure. The group has access in Small Angle Scattering infrastracture. The study of physicochemical processes in complex media includes the study of adsorption, diffusion and flow. The adsorption is simulated by Grand Canonical Monte Carlo as well as by Density Functional Theory and Simulated Annealing techniques. For the simulation of the diffusion of gases in Knudsen, intermediate and molecular regime off lattice Random Walk procedures are implemented while for the fluid flow traditional and Lattice Boltzmann have been developed. The group has significant experience in parallel programming and the great majority of the software of the group is parallel. This experience not only concerns the development of simulation software but also the setup and administration of Beowulf clusters for scientific computing. The clusters (48 dual core CPUs AMD Opteron 2.6GHz) and are available.
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4rth International Conference on Hydrogen Safety, 12-14 September 2011, San Francisco, USA

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