Molecular modeling of toxic industrial chemicals (TICs) in metal organic framework (MOF) filtration

Toxic industrial chemicals (TICs) are hazardous substances regularly produced and transported in industrial and agricultural settings in abundance throughout the world. They are well known to be serious respiratory threats and are often poorly removed by current filtration media using activated carbon found in many types of personal protective equipment. Metal-organic frameworks (MOFs) hold great promise as a single material candidate for next-generation filtration media. In this talk we report on molecular dynamics calculations designed to model the dynamic behavior of TIC-MOF interactions. The effects of water, solution chemistry, pH, modulator inclusions, and their role in the behavior of high priority TICs, e.g., ammonia and sulfur dioxide, are examined using available reactive forcefields.