Molecular dynamics study of dispersion and fluidity of porous liquids with different pore sizes

Abstract Type I porous liquids (PLs) have been fabricated by cores, coronas and canopies, which combines both the advantages of porous solids and liquids. Therefore, porous liquids have broad application prospects in many areas such as gas sorption and separation, homogeneous catalysis and so on. Using molecular dynamics simulations, we studied the dispersion and fluidity of porous liquids with different pore sizes. It was found that silica cores maintained good dispersion by canopies, which was mainly due to their steric effect. Another factor that affected the stability of porous liquids was the occupancy of pores. Results indicated that pores with large pore size were easy to be blocked by canopies, which make porous liquids “non-porous”. In addition, porous liquids with larger pore size tended to have worse fluidity. It was mainly due to the strong interaction between canopies and pore channels.