This study explores two approaches for recovering nitrate ions from aqueous solutions using classical EMD and NEMD simulations. First, we examine NaNO 3 interactions with charged polymers, where the block ratio of a type of CPAM molecule is optimized. In a separate model, we investigate the behavior of added salts, counterions, and polymers under an applied electric potential during an RO-capacitive process. Overall, this study presents a systematic approach for addressing complex solution systems aimed at improving the water purification process.