Water treatment process simulator is the tool for predicting sequential changes of water quality in a train of unit processes. This predicts the changes through governing equations that represent physicochemical performance of each unit processes with an initial and boundary conditions. Since there is no operational data for the design of a water treatment facility, there is no choice but to predict the performance of the facility by assuming initial and boundary conditions in virtual reality. Therefore, a simulator that can be applied in the design stage of a water treatment facility has no choice but to be built as a numerical analysis model of a deductive technique. In this study, we had conducted basic research on governing equations, inter-process data-flow, and simulator algorithms for the development of simulators. Lastly, this study will contribute to design engineering tool development research in the future by establishing the water treatment theory so that it can be programmed in a virtual world and suggesting a method for digital transformation of the water treatment process.