Recent development of in silico molecular modeling for gas and liquid separations in metal–organic frameworks

As a new family of nanoporous materials, metal–organic frameworks (MOFs) are considered versatile materials for widespread applications. Majority of current studies in MOFs have been experimentally based, thus little fundamental guidance exists for the judicious screening and design of task-specific MOFs. With synergistic advances in mathematical methods, computational hardware and software, in silico molecular modeling has become an indispensable tool to unravel microscopic properties in MOFs that are otherwise experimentally inaccessible or difficult to obtain. In this article, the recent development of molecular modeling is critically highlighted for gas and liquid separations in MOFs. Bottom-up strategies have been proposed for gas separation in MOFs, particularly CO2 capture. Meanwhile, interest for liquid separation in MOFs is growing and modeling is expected to provide in-depth mechanistic understanding. Despite considerable achievements, substantial challenges and new opportunities are foreseeable in more practical modeling endeavors for economically viable separations in MOFs.

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► MOFs have emerged as a fascinating class of hybrid nanoporous materials with wide range of potential applications.
► Microscopic understanding has been achieved for gas separation particularly CO2 capture in various MOFs.
► Mechanistic insights into water desalination and biofuel purification in MOFs have been provided towards liquid separation.
► Substantial challenges and new opportunities exist in more practical molecular modeling for separations in MOFs.