Process simulation is used for the design, development, analysis, and optimization of technical processes such as: chemical plants, chemical processes, environmental systems, power stations, complex manufacturing operations, biological processes, and similar technical functions.

The history of process simulation is related to the development of the computer science and of computer hardware and programming languages. Early implementations of partial aspects of chemical processes were introduced in the 1970s when suitable hardware and software (here mainly the programming languages FORTRAN and C) became available. The modelling of chemical properties began much earlier, notably the cubic equation of states and the Antoine equation were precursory developments of the 19th century.