Predictive Modeling of Functional Nanoporous Materials

PI Name: 
J. Ilja Siepmann
PI Email:
University of Minnesota
Allocation Program: 
Allocation Hours at ALCF: 
120 Million
Research Domain: 
Materials Science

Nanoporous materials are crystalline or armorphous materials with a significant amount of void space in the form of channels and pores. Those with pore dimensions of 0.2−2 nm form the category of microporous materials, and those with pore dimensions of 2−50 nm are classified as mesoporous materials.  Nanoporous materials are important to many industries and applications because the small dimensions/features of the porous material allow the material to interact on atomic and molecular scales and, hence, impart selectivity. Application areas include diverse sectors such as ion-exchange for water purification, or catalytic surface for chemical energy production. Designing diverse nanoporous materials to optimize their performance would be a large step forward for the chemical, oil & gas, and biotechnology industries.

This allocation supports an interdisciplinary team developing methods to accelerate the discovery and design of nanoporous materials with tailored functions for a variety of energy-related applications. Specific applications include nanoporous materials for upgrading of gasoline through the separation of hexane isomers with higher octane number from other isomers, for second-generation biofuel production by separation of butanol from fermentation broths, for purification of renewable feedstock compounds for high-value polymers, for methane storage with high deliverable capacity, for purification of unsaturated light hydrocarbons for olefin polymers, and for capture of carbon dioxide from flue gases. In addition, this research will contribute to the development of a computational infrastructure for screening and design of new heterogeneous catalysts and associated scaffolds. The outcome of this project will support new design methods for improved discovery and design of nanoporous materials.