Nanoporous Materials Genome Center receives continuation award
Predictive hierarchical modeling of chemical separations and transformations in functional nanoporous materials: synergy of electronic structure theory, molecular simulation, machine learning, and experiment
The Nanoporous Materials Genome Center (NMGC) has been awarded a four-year continuation award from the U.S. Department of Energy Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences (DE-FG02-17ER16362). Professor Laura Gagliardi is the founding director of the NMGC and, since 2014, the center has been led by Professor Ilja Siepmann.
NMGC researchers develop computational/theoretical chemistry methods and data-driven science approaches enabling de-novo design of functional nanoporous materials, discovery and selection of the most promising functional nanoporous materials from databases of synthesized and hypothetical framework structures, and microscopic-level understanding of the fundamental interactions underlying the function of nanoporous materials.
During the next four years, NMGC’s predictive hierarchical modeling toolbox will be applied to increasingly complex chemical separations and transformations in increasingly complex nanoporous materials; research will be directed toward liquid-phase adsorption and catalysis, multi-component mixtures, flexible framework structures that may undergo phase transitions or post-synthetic modifications and may contain defects, partial disorder, interfaces or be a composite material, and tunable electronic properties of nanoporous materials allowing for luminescence and desirable magnetic coupling and anisotropy.
NMGC involves a tight collaboration with leading experimental groups in the synthesis and characterization of nanoporous materials that allows for validation of computational predictions for specific separations and transformations. Data management and computing will primarily use current petascale and future exascale capabilities at the Argonne Leadership Computing Facility and the National Energy Research Scientific Computing Center as well as the Minnesota Supercomputing Institute.
At the University of Minnesota, the groups of Professors Christopher Cramer, Laura Gagliardi, Jason Goodpaster, Ilja Siepmann, Donald Truhlar, and Michael Tsapatsis are part of the collaborative NMGC effort, which also includes researchers from Cornell University, Georgia Institute of Technology, Harvard University, Northwestern University, University of Florida, University of Southern California, and Lawrence Berkeley National Laboratory.