260998 The 7th Industrial Fluid Properties Simulation Challenge

Thursday, November 1, 2012: 3:15 PM
415 (Convention Center )
Jonathan D. Moore, Core R&D - Materials Science, The Dow Chemical Company, Midland, MI

The challenge problem will be described, the benchmark data will be presented, entrants will present their work, the champions will be honored, and the next challenge will be announced.

Zeolite adsorbents are used in a variety of applications due to their high surface area and ability to adsorb or desorb sorbates depending upon the applied conditions. Applications include the removal of volatile organic compounds and toxic gases from air and storage of corrosive chemicals during shipping.

With increasing numbers of applications, the ability to predict the performance of zeolites for a wide range of adsorbents would be very valuable in pre-optimizing systems and reducing product development time. Molecular simulation techniques, in principle, could be ideal for predicting adsorption in zeolites with various chemistry.

Although adsorption in porous media has been an area of extensive activity in the field of molecular simulation (e.g. in zeolites, metal-organic frameworks, nanotubes, and other porous carbons), it has not yet been the focus of the IFPSC. Organizing a simulation challenge to assess the capability of molecular simulation methods and force fields to accurately predict adsorption in porous media for practically relevant and moderately complex chemical systems is of interest in order to benchmark the state-of-the-art capability in this important application area.

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