Accelerated Systematic Investigation of Solvents Suitability for Type II/III Porous Liquids

Porous liquids offer clear advantages in several fields over solid adsorbents and physical solvents. The inherent pores of a well-designed system could be capable of molecular recognition thus combining the material advantages of both liquid and solid phases. Indeed, solid porous systems can have shape and size selectivity toward different gas moieties gas, but the liquid’s ease of use with facile transportation and processing provide significant opportunities. A liquid passes over surfaces to generate a thin film, and even the rapid mass transfer and fluidity of liquids may give porous liquids rapid gas solubility and diffusion. Nowadays, improving existing technologies for gas capture is crucial for an application like pollution removal, storage, or catalysis. Many of these technologies used in these applications rely on the porosity of solids like zeolites or more nascent materials such as metal–organic frameworks (MOFs). In this work, we examine the suitability of 60 various solvents for use in Type II/III porous liquids by looking at their respective molecular dimensions and shape. Six rapid screening modeling methodologies to assess the various dimensions of the solvent molecules have been assessed. Several assessments are performed between solvents, gases, and MOFs’ properties to support the design and generation of novel porous liquids.