Physical Sciences and Mathematics Commons^™

Determining Force Field Parameters Involved With Metal Organic Framework Synthesis, Marcus A. Tubbs, David Cantu, Vanda Glezakou

STAR Program Research Presentations

Metal organic frameworks (MOFs) are synthetic materials made of a cage-like lattice with consistently spaced pores. The size of these pores are the defining characteristic of a MOF, as it determines which gases are allowed to pass through and which can be trapped. Examples of their potential use can be greenhouse gas sequestration or storage. Currently, the synthesis of MOFs is based on trial-and-error, and the successes are not well understood. We are working on building the theoretical framework that describes how a particular MOF, MIL-101, comes together during synthesis. Our initial approach was to simulate the possible reactions with …