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Modeling of Chlorination Breakpoint


The dynamics of breakpoint chlorination has been widely studied by a number of investigators. In this thesis four previously developed chlorination reaction schemes and simulation models were reviewed and discussed. The approach by Stenstrom & Tran was best fit. In order to have quantitative results of the breakpoint reactions, a mathematical model consisting of eight simultaneous ordinary differential equations (ODE) was examined. The eight ODEs are simultaneously solved with ode23s function in MATLAB, which is based on second and fourth-order Runge-Kutta formulas. The reaction rate coefficients were estimated through an optimization technique, which sought the minima of the sum of squares of the difference between the predicted and observed values. Results illustrated an agreement between the predicted values and the experimental observations based on Wei's data.

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