ZSM-5 pore system generated by ZEOMICS, a computational zeolite characterization tool developed at Princeton University. Sinusoidal channels (gray) intersect straight channels (blue) at cages (navy).
Researchers at Princeton University have developed computational methods for the three-dimensional characterization of microporous networks including those found in zeolites and metal-organic frameworks (MOFs).
The approach, based on graph theory, geometry, and mathematical optimization, automatically identifies portals, channels, cages, and their connectivity. Quantities of interest are computed, such as pore size distribution, accessible volume, accessible surface area, largest cavity diameter, and pore limiting diameter. Web tools are made freely available to the scientific community:
ZEOMICS (http://helios.princeton.edu/zeomics/) for zeolites and
MOFomics (http://helios.princeton.edu/mofomics/) for MOFs.
These web tools include databases of pore characterizations for popular materials and allow users to submit additional structures. Colorful three-dimensional visualizations of the pore systems are provided. For more information,please visit our web tools or contact
Professor Christodoulos A.Floudas
Department of Chemical and Biological Engineering
A325 Engineering Quad
Princeton, NJ 08544, USA
Conditions of use:
The picture is original work generated at Princeton University. Princeton possess the rights to publicly distribute the picture and they allow the InterPore society to display it on its website. They also allow the InterPore society to use the picture in other publications and presentations with appropriate attribution.
Solute transport with irregular source geometry in non-uniform flow simulated with new PTRW algorithm (University of Stuttgart).
Solute transport with irregular source geometry in non-uniform flow through a heterogeneous porous medium. Pure-phase DNAPL trapped within the porous medium is indicated by pink spheres. Dissolved concentrations are visualized as iso-surfaces (blue – low concentration, red – high concentration)
Researchers at the Institute for Modelling Hydraulic and Environmental systems have developed a new particle-tracking random walk algorithm that can account for Dirichlet and third-type boundary conditions with irregular geometries (such as DNAPL dissolution into ambient groundwater flow from a realistic space distribution of trapped DNAPL saturations).
The idea is to use PTRW as a Lagrangian technique to solve diffusive-advective transport at high Péclet numbers. However, the Dirichlet boundary condition has to be defined within a Eulerian manner, as concentrations in PTRW methods require to invoke artificial control volumes. The technique uses a Galerkin projection of PTRW simulations onto control volumes that represent the boundary condition. Publication submitted to Water Resources Research.
Dipl.-Ing. Jonas Koch, Jun.-Prof. Wolfgang Nowak
Institute for Modelling Hydraulic and Environmental Systems
University of Stuttgart, Germany
Conditions of use:
The picture is original work generated at the University of Stuttgart. The University of Stuttgart possesses the rights to publicly distribute the picture. The InterPore society is allowed to display it on its website. The InterPore society is also allowed to use the picture in other publications and presentations with appropriate attribution.