Pervaporation recovery of aniline using the degradable material poly(butylene adipate‐terephthalate): Experiment and molecular simulation

Abstract

AbstractPervaporation has been considered a promising technique in the recovery of organic matter in low concentrations. Developing new and efficient pervaporation membrane materials remains the main challenge. In this study, the biodegradable poly (butylene adipate‐terephthalate) (PBAT) membrane was used to recover aniline by pervaporation for the first time. The PBAT membrane showed a good pervaporation performance due to its unique affinity with aniline by the surface adsorption energy calculations. When the aniline concentration in the feed solution was 0.4 wt%, the separation factor of the PBAT membrane exceeded 80. Besides, the results showed that the flux rose with the aniline concentration increasing, which was because of the incremental free volume of PBAT membrane. Moreover, the H‐bond length between aniline and PBAT (1.947 Å) was shorter than that between water and PBAT (2.091 Å) according to the density functional theory (DFT) calculations, which could account for the low diffusion coefficient of aniline from the result of molecular dynamics (MD) simulations. In addition, PBAT membranes displayed excellent stability in pervaporation experiments of more than 80 h. It is anticipated that the PBAT membrane may have great potential in pervaporation recovery of valuable chemicals from dilute aqueous solutions.Highlights Biodegradable PBAT membrane was first used to recover aniline by pervaporation. Low diffusion coefficient of aniline was further explained combining MD and DFT. The PBAT membranes exhibited excellent performance for aniline recovery.