A simulation model was developed for Na(I)-K(I)-HCl-H2O system to get a clear understanding of the chemical phenomena in a predictable way considering the chemical equilibria with mass and charge balance equations. The reaction between H+ and OH- ions played a vital role in maintaining ionic equilibrium in the aqueous system. This study presents new developments and strategies to model the chemistry of alkali metal ions in aqueous system. The present model was assumed different chemical equations without having any precipitation and complexion formation reactions in aqueous phase under isothermal and isobaric conditions i.e., temperature at 298K and 1 atmospheric pressure. Finally, the simulation results of the aqueous system were compared with the experimental data and very good agreement was obtained. This simulation models can be used for the development and testing of chemical phenomena in aqueous system for ionic characterization in aquifers by adapting more ions and parameters. This study showed the way of assuming the chemical phenomena of most common metal ions aqueous system.