Computational Approaches for the High-Throughput Analysis of Porous Materials for Energy-related Applications

Crystalline porous materials are an important class of materials that can be used for oil refinement, hydrogen or methane storage, as well as carbon dioxide capture. Selecting optimal materials for these important applications requires analysis and screening of millions of potential candidates. Recently, we proposed an automatic approach based on the fast marching method for analyzing void space inside materials, a critical step preceding expensive molecular simulations. This article summarizes our progress in the development of parallel multicore CPU and GPU versions of our tool that enables high-throughput material screening on modern high-performance computing platforms.