ABSTRACT
Metal-organic frameworks (MOFs) have emerged as new hybrid
nanoporousmaterials. As a subfamily, ionicMOFs contain nonframe-
work cations or anions in crystalline structures and possess unique
properties for potential applications. While most studies in this
field are currently focused on nonionic counterparts, there has been
growing interest in ionic MOFs. This chapter reviews the recent
computer simulation studies of ionic MOFs, from identifying the
locations of nonframework ions to examining their performances for
gas adsorption and separation, water treatment, biofuel purification,
and drug loading. The microscopic insights from simulations are
indispensable to elucidate mechanistic properties in ionic MOFs and
provide bottom-up guidelines for the rational design of new MOFs.
