Molecular dynamic simulation (MD) for COF-based membrane in water treatment

COF-based membranes represent a new class of porous materials utilized in water treatment. A comprehensive exploration of these membranes, encompassing their properties and transport mechanisms, is crucial for elucidating the underlying principles and unresolved issues in membrane processes. Molecular dynamics (MD) simulations offer a molecular-level exploration of membrane properties, both static and dynamic. This paper investigates the role of MD simulations in enhancing our understanding of COF-based membranes for water treatment processes. This study discusses the structure and properties of COF materials, synthesis strategies, and their applications in water treatment. Furthermore, it explores the fundamental principles of MD simulation and various simulation methods pertinent to water treatment using COF-based membranes. By reviewing existing literature on MD simulations of COF-based membranes, this paper proposes future research directions in this promising field of membrane technology.