Analysis of Void Space of Porous Materials Used in Energy-related Applications



Porous materials such as zeolites and metal organic frameworks (MOFs) are of growing importance as materials for energy-related applications, such as carbon capture or gas storage. We have developed partial differential equations-based tools that perform analysis of porous materials. These tools involve the application of the Fast Marching Method (FMM) to predict if a molecule can traverse through a channel system representing void space of the materials, map accessible parts of these void spaces and calculate accessible volumes and surfaces.

Acknowledgement

Scientific research by Maciej Haranczyk and James Sethian of Berkeley Lab's Mathematics Group. Visualization by Richard Martin and Prabhat.