ABSTRACT
Molecular dynamics (MD) is a promising molecular simulation technique for the investigation of transport phenomena through nanoporous membranes. This chapter provides a short illustration of the potentialities of MD simulations in the investigation of water and ion transport through model nanoporous membranes. Membrane separation processes are already recognized worldwide as promising tools for addressing the global issues of water shortage and water pollution as part of a strategy of process intensification. Water is vital for all forms of life and for all types of industrial development. MD simulation is a computational technique in which atoms are 'moved' by solving numerically the equations of motion of classical mechanics for set of molecules. An MD simulation generates information at the microscopic level. Because MD simulations allow determination of the time evolution of atomic positions, they are well-suited to giving information about the molecular structure of fluids confined in nanopores and nanocavities.
