Summary
Metal-organic frameworks (MOFs) are materials used in important industrial applications such as chemical separations, energy storage, and water harvesting. MOFs contain intricate networks of nano-sized pores. The geometry of the networks determines how molecules move through the MOF and interact with the networks’ pore walls. Computational analysis could help describe the molecular motion, but current methods are limited because they do not capture the complexity of the pore network and chemical reactions that take place inside it. This CAREER project will construct a computational scheme b
