A multi-component system, such as the one examined in this study, possesses high complexity. Therefore, optimizing the influencing factors prior to conducting experiments is highly desirable. This can be done using theoretical frameworks and computational modeling such as coarse-grained and all-atom-detail molecular dynamics (MD) simulations . To date, MD simulations have been extensively used to investigate the effects of electric fields on RO desalination efficiency . Both equilibrium MD (EMD) and non-equilibrium MD (NEMD) simulations can be utilized to comprehensively investigate the roles of polymers, salts, membranes, counterions, and other factors.