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Modelling, simulation and optimisation
By using Modelling, Simulation and Optimisation the investigator may study the reactions or processes behaviour. Those methods are based on the numerical solution.
In a chemical reactor heat transfer, mass transfer, diffusion, and friction may occur along with chemical reactions. A model of a reaction process is a set of data and equations that is believed to represent the performance of a specific vessel configuration (mixed, plug flow, laminar, dispersed, and so on). The equations include the stoichiometric relations, rate equations, heat and material balances, and auxiliary relations such as those of mass transfer, pressure variation, contacting efficiency, residence time distribution, and so on. The data describe physical and thermodynamic properties and, in the ultimate analysis, economic factors.
There are many computer applications; most of them are used in the field of petrochemical research.