Computational design of nanostructures and nanofluidic Systems*

The rational design of nanostructures and nanofluidic systems with enhanced mechanical and physical properties is an emerging area. Nanofluidics, which involves the study of fluid transport at the nanoscale, has opened up exciting possibilities for various applications, including innovative microreactors and membrane technologies. To gain a deeper understanding of fluid dynamics and molecular interactions, researchers have turned to molecular dynamics (MD) simulations. These simulations track the movement of atoms, providing detailed insights into system behavior and fundamental properties. However, to unlock the full potential of nanofluidic systems, it is crucial to go beyond traditional structures and explore new designs through optimization strategies. Topology optimization (TO), a powerful computational method used in engineering, allows researchers to find an optimal distribution of materials within a given space. In this pioneering study, we present the first application of combined MD and TO approaches for the design of nanostructures and nanofluidic systems. By leveraging the strengths of both methods, we aim to unlock new possibilities and advance the development of highly efficient nanoscale devices.