Predictive simulations of the structural and adsorptive properties for PIM-1 variations

GS Larsen and KE Hart and CM Colina, MOLECULAR SIMULATION, 40, 599-609 (2014).

DOI: 10.1080/08927022.2013.829222

Despite the sizeable and growing body of research on polymers of intrinsic microporosity (PIMs), a greater understanding of the relationship between the monomer, polymer-polymer and polymer-gas interaction is of significant interest. Methane (CH4), carbon dioxide (CO2), oxygen (O-2) and nitrogen (N-2) adsorption isotherms at 20 degrees C and up to 20bar obtained from grand canonical Monte Carlo simulations are presented for PIM-1, PIM-1c, PIM-1n and PIM-1f. The new proposed structure, PIM-1f, is presented and characterised by geometric accessible surface area, pore size distribution, radial distribution function, X-ray scattering and gas adsorption isotherms. PIM-1f increased the geometric surface area when compared with PIM-1; however, the higher system density in combination with the lack of strong adsorption sites yielded the least effective adsorbent for the gases analysed in this study. The gas solubility and ideal solubility selectivity values are also presented and compared with available experimental data for all gases and several gas mixtures illustrating that PIM-1c is the most effective functionality studied for adsorbing these four gases. The conclusions made here are projected to facilitate the design of a material that combines the higher surface area of PIM-1f with the high adsorption capacity of PIM-1c, which will improve the performance of future PIMs.

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