(189ak) Web Applications for Rapid Characterization of Nanoporous Materials | AIChE

(189ak) Web Applications for Rapid Characterization of Nanoporous Materials


Bucior, B. - Presenter, Northwestern University
Snurr, R., Northwestern University
High-throughput molecular simulations and, more recently, machine learning models have revolutionized materials selection through rapid exploration of a large design space. Even so, setting up these calculations often requires significant expertise and time. Evaluating the properties of a single material is not necessarily straightforward, either. We have developed an online open source tool to run common adsorption characterization calculations of porous materials, such as metal-organic frameworks (MOFs), in a user-friendly package. By distributing the code and documentation as a web application, we can reduce the friction for users to set up and understand the software and relevant parameters. Easy characterization methods facilitate rapid prototyping of different MOF designs, guiding simulation and experimental efforts away from poorly performing materials. We will discuss the methodology of the underlying characterization methods, the software infrastructure for code provenance and distribution, and examples of how these tools have already been useful for our research group.