y small subset of these. Therefore a key aspect of the CGS was to develop computational techniques that can identify a subset of the most promising materials. In the renewal of our Center, we aim to continue this line of research, as it is exactly in line with the type of research that is proposed in “Computational Materials Science and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science.”
One of the key challenges we face is the ability to tune the morphology and crystal size of a MOF. We lack a fundamental understanding of how these materials are formed. For example, in synthesizing membranes it is essential to control the assembly of these materials. In the renewed program, we propose to study the formation of MOFs, a topic that nicely fits in the research theme “Directing Assembly of Hierarchical Functional Materials” as described in the report “From Quanta to the Continuum: Opportunities for Mesoscale Science.”