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Exercise 4.17: Stochastic simulation for nonlinear kinetics Consider the reversible, second-order reaction: A+B-C r= k1CACB - k-1Cc = = a) Solve the deterministic material balance
Exercise 4.17: Stochastic simulation for nonlinear kinetics Consider the reversible, second-order reaction: A+B-C r= k1CACB - k-1Cc = = a) Solve the deterministic material balance for a constant-volume batch reactor with: ki = 1 mol/L min; k-1 = 1 min-1 Ca(0) = 1 mol/L CB(0) = 0,9 mol/L CcO) = 0 mol/L Plot the A, B and C concentrations out to t = 5 min. b) Compare the result to a stochastic simulation using an initial condition of 400 A, 360 B and zero C molecules. Notice from the units of the rate constants that ki should be divided by 400 to compare simulations. Figure 4.37 is a representative comparison for one sequence of pseudo-random numbers. c) Repeat the stochastic simulation for an initial condition of 4000 A, 3600 B, zero C molecules. Remember to scale k appropriately. Are the fluctuations noticeable with this many starting molecules
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