Simulations of Gas Sorption in rht-MOF-9

Douglas Franz, Tony Pham, Katherine Forrest, Zac Dyott, Adam Hogan

University of South Florida, Dept. of Chemistry

Metal-organic frameworks are highly porous crystalline materials well-suited for computer simulation (primarily because of periodicity of structure). Grand-canonical (constant μ,V,T) Monte Carlo (a method mostly known for random perturbations which are accepted or rejected by a Boltzmann probability) simulations of hydrogen (77 and 87K), carbon dioxide, methane, acetylene, ethylene, and ethane gas (298K) sorption in rht-MOF-9 were performed using Massively Parallel Monte Carlo (MPMC), a statistical-mechanical molecular simulation code developed by our lab. Gas uptake (storage) isotherms and Qst (heat of adsorption) were calculated, and efforts were made to discover the primary binding-sites of the gases via radial distribution calculations and simulated annealing. rht-MOF-9 is a copper based MOF with 3 distinct cages. Theoretical results were compared to experimental data.