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Enabling high-throughput computational screenings of nano-porous materials

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Enabling high-throughput computational screenings of nano-porous materials via transferable, physically-motivated force fields and novel simulation methodologies

PI: J.R. Schmidt (UW-Madison)

The objective of this research program is to develop and apply the theoretical framework necessary to generate transferable “physically-motivated” classical force fields for complex systems, with an emphasis on nano-porous materials for gas separation applications. The overarching goal is to develop models which include, by construction, the right balance of all of the relevant “physics” of inter-molecular interactions, with the physical properties of interest emerging as a natural consequence. We have applied this basic methodology to a variety of complex systems, but with a particular emphasis on the development of transferable force fields for nano-porous metal-organic framework (MOF) materials. We have extended the approach outlined above to generate physically-motivated force fields for adsorbate-MOF interactions and a comprehensive “library” of functional group and metal parameters that covers a sizable fraction of all known (or potentially synthesizable) MOFs.

photo caption: Fundamental physical components of the intermolecular interactions that dictate gas absorption in metal-organic frameworks. (The Journal of Physical Chemistry. March 14, 2013, Vol. 117, No. 10).
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