System and method for generating and/or screening potential metal-organic frameworks

摘要

A system and method for systematically generating potential metal-organic framework (MOFs) structures given an input library of building blocks is provided herein. One or more material properties of the potential MOFs are evaluated using computational simulations. A range of material properties (surface area, pore volume, pore size distribution, powder x-ray diffraction pattern, methane adsorption capability, and the like) can be estimated, and in doing so, illuminate unidentified structure-property relationships that may only have been recognized by taking a global view of MOF structures. In addition to identifying structure-property relationships, this systematic approach to identify the MOFs of interest is used to identify one or more MOFs that may be useful for high pressure methane storage.

主权项

1. A system for generating and/or screening one or more potential metal-organic frameworks (MOFs), the system comprising:
a generation module configured to receive identifications of building blocks for determining if the building blocks can be used to form one or more of the potential MOFs, the generation module further configured to determine which of the potential MOFs can be formed by simulating a combining of the building blocks in different arrangements, and wherein the generation module is configured to automatically simulate the combining of the building blocks that are identified without involving energy minimization; and a fabrication system coupled with the generation module, the fabrication system including one or more sources of actual building blocks that are identified, the fabrication system configured to automatically combine the actual building blocks that are used to form the potential MOFs as simulated by the generation module.