Aquaporin channels in desalination: Mechanical properties and operational load analysis

Abstract

The scarcity of freshwater sources and the global demand for drinking water have spurred researchers worldwide to develop new and efficient desalination and water purification technologies. One promising method is desalination using aquaporin (AQP) channels, which are highly regarded for their biocompatibility and exceptional desalination efficiency. However, there is limited information on the mechanical behavior of these proteins under operational loads and how they maintain their function and resilience over time. This research employs all-atom molecular dynamics simulation to calculate the mechanical properties of the channels at the nanoscale. It also uses the finite element method to analyze the behavior of channels in vesicles embedded in composite plates at the macroscale under operational loads and conditions. Our research shows that the force on vesicle walls changes considerably with applied pressure, peaking at 14 pN at 55 bar. This variability highlights the need to carefully assess the weakest parts of the nanochannels, especially the helices HB and H1, which are susceptible to high strain and possible unfolding under extended stress. The results indicate the force tolerance threshold of the subsystems, guiding the application of appropriate force conditions for optimal performance and long-term system maintenance. Beyond desalination systems, the findings offer useful information for researchers working with aquaporin nanochannels in applications such as targeted drug release systems based on protein nanovalves, solid-state sequencing systems, and more.