MD simulations of a porous liquid based on Noria cages in a size-excluded solvent

FONROUGE, SERGIO; BORIONI, J. L.; ALEXANDER, F. M.; JAMES, STUART; DEL PÓPOLO, MARIO G.

Workshop; Mixed-Gen Session 1 : Activated events; 2021

Porous liquids are a new type of materials that feature both permanent microporosity and fluidity [1].We analyzed the viability and characteristics of a porous liquid based on Noria cages [2] in a crown ether solvent by means of Density Functional Theory and Molecular Dynamics simulations. In our simulations, we found that the liquid retained fluidity while its intrinsic cavities remained devoid of solvent molecules, both requirements of a porous liquid. Spherical cavities of radius 0.2 nm were significantly more prevalent when compared to the neat solvent: a 1.4 ratio at 350 K, and a 7-fold increase at 300 K. Additionally, Noria cages were suitable hosts for methane, forming stable inclusion complexes with gas molecules both in vacuum and in solution at 350 K.[1] N. Giri, M. Del Pópolo, G. Melaugh, R. Greenaway, K. Rätzke, T. Koschine, L. Pison, M. Gomes, A. Cooper, S. James, Nature, 527, 216-220 (2015)[2] H. Kudo, R. Hayashi, K. Mitani, T. Yokozawa, N. Kasuga, T. Nishikubo, Angew. Chem. Int. Ed., 45, 7948-7952 (2006)