| 초록 |
Porous materials, which include zeolites, metal organic frameworks, and polymers are seen as promising materials for various energy/environmental related applications. With the advancements in computing power as well as methods to accurately characterize these materials, there is a trend to predict material properties prior to experimental synthesis to guide the direction for rational materials design. Given the trade-off between computational cost and accuracy, there is a need to develop optimal methods to expedite the search process in the vast materials space. In this presentation, a multi-scale method framework that incoporates both quantum chemical and classical methods are introduced. The methodology can lead to rapid characterization of large database of porous materials, enabling materials screening to find the optimal materials for a given application. |
