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Home » Research Activites » Fundamental Research » Modeling and Simulation

Modeling and Simulation

Modeling and Simulation focuses on research involving kinetics studies for gas reaction with reactive-liquids require absorption rate data and a mathematical model to interpret these data. The only way to obtain reliable kinetics reaction-rate data is by interpreting the experimental data with the aid of a numerically solved absorption-rate model. In this area of research, a new comprehensive absorption-rate/enhancement-factor model was developed. The model takes into account the coupling between chemical equilibrium, mass transfer, and chemical kinetics of all possible chemical reactions. The mathematical model is capable of predicting gas absorption rates and enhancement factors from the system hydrodynamics and the physico-chemical properties, as well as predicting the kinetics of reaction from experimental absorption data. A rigorous numerical method to solve the system of unsteady-state partial differential equations was developed. The numerical scheme employed uses the Barakat-Clark method for solving diffusive differential equations. This explicit finite difference scheme was found to be very suitable because it is unconditionally stable and gives accurate predictions for concentration profiles as well as for absorption rates of gas into liquid.

Using this absorption-rate/enhancement-factor model, a new kinetics model for CO2 absorption into highly concentrated and loaded MEA solutions was developed. The new kinetics model proved to be better than the previous published kinetics models for this system. Current research activities in this area are as follows:

  1. interpreting the experimental data of CO2 absorption into mixed amines with the aid of a numerically solved absorption-rate model and
  2. integrating the enhancement-factor model with the pilot plan simulation program in order to calculate the enhancement factor accurately along the packed column.