| 초록 |
Metal-organic frameworks (MOFs) are a class of nanoporous materials assembled from metal clusters and organic ligands. For the past two decades, MOFs have received much attention due to their large internal surface area, high porosity and tunability. Since countless structures can be synthesized theoretically, many studies were performed to find well-performing structures for various applications such as gas storage, gas separation and sensor. Recently, with tens of thousands of structures synthesized and reported, it has become important to find application fields of MOFs already known. High-throughput molecular simulations have become an important tool to quickly determine high-performing MOFs from a large number of structures, and these materials have been synthesized and tested in the lab. In this presentation, we will discuss how can molecular simulations combined with process modeling can expediate the discovery of high-performance nanoporous materials. |
