In the chemical engineering field, substantial efforts are devoted to improving the efficiency and selectivity in separation processes. Nature provides examples of efficient systems that have been fine-tuned through many years of evolution. For example, cellular membranes spontaneously self-assemble and can incorporate many membrane proteins such as water-transport channels. Although these biological systems can be replicated in the laboratory, they are not practical for industrial scale-up due to the lack of robustness and chemical stability necessary for such applications. Importantly, block-copolymers can be used to build self-assembled biomimetic membranes with many advantages over lipid/cellular membranes. Biomimetic membranes such as these have shown promise for applications in water desalination, liquid and gas separations, drug delivery and screening, molecular recognition, and sensors. In this talk, I will present results from all-atom molecular dynamics (MD) simulations of an artificial water channel that can be successfully incorporated into varying thickness block-copolymer membrane matrices. Specifically, I will discuss the role of channel flexibility as well as channel-channel/channel-membrane interactions in influencing the water transport characteristics by altering the underlying free-energy landscape for water permeation. A major finding from these studies is that the block copolymer matrix can regulate the conformational dynamics and water transport characteristics of synthetic channels in various unexpected ways, thereby providing insights into design criteria for improved bioinspired membrane materials.
