Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory.

This paper presented an effective way to select monomers to fabricate active layers for the thin-film composite (TFC) membrane at the molecular level. Five types of diamine monomers and six acid chloride monomers were firstly selected by a conformer search process. Then, the conceptual density functional theory (CDFT) method was adopted to examine the properties of these monomers. A few different molecular properties were calculated, including relative energy, hydrogen bond, global/local/difference local softness, hardness, chemical potential, and electrophilicity index. Similarly, polyamides that were the productions of interfacial polymerization reaction were also analyzed by CDFT. Our results showed that the mixture of trimesoyl chloride (TMC) and m-phenylenediamine (MPD) for the interfacial polymerization was ideal synthetic materials to fabricate the active layer of TFC membranes. Graphical abstract Polyamides synthesis by interfacial polymerization.