Storage and Separation of CO2 and CH4 in Silicalite, C168 Schwarzite, and IRMOF-1: A Comparative Study from Monte Carlo Simulation

• DOI: 10.1021/la062289p
• Publication Date: 2006-11-17T12:38:14Z
• Authors: Ravichandar Babarao; Zhongqiao Hu; Jianwen Jiang; Shaji Chempath; Stanley I. Sandler
• Keywords: Gravimetric analysis

Storage of pure CO2 and CH4 separation their binary mixture in three different classes nanostructured adsorbents--silicalite, C168 schwarzite, IRMOF-1--have been compared at room temperature using atomistic simulation. is represented as a spherical Lennard-Jones molecule, rigid linear molecule with quadrupole moment. For component adsorption, preferentially adsorbed than all the adsorbents over pressure range under this study, except schwarzite high pressures. The simulated adsorption isotherms isosteric heats match closely available experimental data. A dual-site Langmuir-Freundlich equation used to fit satisfactorily. Compared silicalite gravimetric capacity separately IRMOF-1 substantially larger. This implies that might be potential storage medium for CO2. from an equimolar mixture, adsorbents. Predictions ideal-adsorbed solution theory on basis only agree well simulation results. Though has significantly higher selectivity found similar