Modelling Amorphous Nanoporous Polymers Doped with an Ionic Liquid via an Adaptable Computational Procedure

Amorphous nanoporous polymers are increasingly becoming important materials for a myriad of applications, especially for gas separation. Pores ranging from nanosize to microsize endow great potential to these materials. However, limitations in the experimental techniques hinder the understanding of the molecular-level structure of amorphous nanoporous polymers. Here, we use molecular dynamics simulations as a facile but powerful tool to design, test, and tailor these porous materials with pores smaller than 1 nm in diameter. We apply an in situ dynamic polymerization procedure to generate amorphous polymer samples with nanopores <1 nm. Structural characteristics, such as distribution of the reacted atomic sites and pore-size distribution, were investigated to gain insight into the molecular-level structure of these materials. To improve the gas separation performance of these polymers, an ionic liquid, which is known to be promising in gas separation applications due to the high solubility of gases, was also integrated into the amorphous nanoporous polymers. Our procedure provides a platform for advancing our knowledge on porous organic polymers and for designing new nanoporous polymers for use in a myriad of applications.