Simulation of Low-Pressure Noble Gas Adsorption In Nanoporous Framework Materials

Due to their extremely high surface areas but low density, nanoporous framework materials (NFM’s) are an important class of materials for gas storage and capture[1]. NFM’s are created from metal oxide centers connected by organic linkers, and with appropriate choice of building material NFM porosity and geometry can be tuned to preferentially adsorb and store gasses[2]. Specifically, we are interested in the adsorption of noble gases, which are present in the atmosphere in very low concentrations. We use grand canonical Monte Carlo simulations to determine the Henry’s constant, adsorption energies, and adsorption isotherms for noble gas and NFM systems at low pressures and room temperature.  Simulations allow for the rapid screening of thousands of NFM’s and to predict the most favorable materials for noble gas storage and adsorption applications.

Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000.

1.         Rowsell, J.L.C. and O.M. Yaghi, Metal-organic frameworks: a new class of porous materials. Microporous and Mesoporous Materials, 2004. 73(1-2): p. 3-14.
2.         Eddaoudi, M., et al., Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage. Science, 2002. 295: p. 469-472.