A new class of materials, metal organic frameworks (MOFs), have potential applications in many areas, including catalysis, gas storage, drug delivery, biomedical imaging, and chemical separations. MOFs can be designed for specific applications by joining certain metals with organic linkers.  We are investigating the adsorption of selected anions, such as nitrate, perchlorate and chloride, with cationic MOFs.  Specifically, we will study Cu(II) and Al(III) MOFs because they have been shown to exhibit selective anion exchange and have stability in aqueous solution.  Our investigation is composed of two parts.  The first part is comprised of ab initio calculations to find interaction energies between anions and MOF structural binding units (SBUs). The second part involves performing molecular dynamics simulations to compare the equilibrium distribution of anions in the MOF pores compared to bulk solvent.  Results will be presented based on these simulations.

Computer simulations of anion adsorption to metal organic frameworks

245th National Meeting (2013)

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