As the novel drug carriers, metal-organic frameworks (MOFs) have attracted much attention recently. MOFs have features of low density, large specific area, and tunable structures. MOFs can be biocompatible, thus they have great potential in drug delivery and other biomedical applications. Compared with experiment, it is generally believed that molecular simulation is an efficient way for investigating the fundamental mechanisms of drug delivery in MOFs. Grand Canonical Monte Carlo (GCMC) simulation is able to predict the macroscopic performance ofnew porous MOFs in drug delivery applications, providing useful molecular-level insights and givingthermodynamic and structural details of the process. In this work, molecular simulation studies were carried out in MOFs (MOF-74) to investigate the adsorption behaviors of ibuprofen. Adsorption isotherms andheat adsorptionwere used to analyse the drug delivery process.
