Molecular insights into the mechanism of polymer chain strategy enhancing boron separation efficiency in polyamide membranes

H Zhang and YQ Jiang and YX Yang and JS Wu and JX He and QY Wang and XB Tian and YJ Liu and QY Wang and L Li and XD Zhou and JL He, SEPARATION AND PURIFICATION TECHNOLOGY, 361, 131406 (2025).

DOI: 10.1016/j.seppur.2025.131406

We utilized molecular simulations to profoundly investigate how incorporating polymer chains affects membrane performance, providing molecular-level insights for selecting optimal polymer chains and uncovering novel selective mechanisms to achieve high boric acid separation in polyamide membranes. Our study illustrated the transport behavior of water and boric acid across polyamide membranes incorporating 13 different polymer chain patterns. Our simulations demonstrated that introducing polymer chains significantly improved water- boric acid selective transport without sacrificing water permeance, achieving a maximum enhancement in permselectivity. Notably, these findings highlight how polymer chains interact with membrane microstructures and influence the dynamics of water and boric acid, thereby affecting transport, rejection, and separation efficiency. Overall, our results indicate that the rational incorporation of polymer chains into membrane microstructure is a promising strategy to disrupt water-boric acid interactions, decouple their migration, and achieve highly efficient water transport and boric acid rejection. These insights into the mechanisms behind selective water-boric acid transport provide molecular-level guidance for developing advanced polymer membranes aimed at enhancing separation performance across various applications.

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