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A liquid-phase reaction 𝐴 → 𝐵 + 𝐶, is carried out in a batch reactor at a temperature of 150 oC. Dissociationof reactant A to products B and C follows non-elementary rate equation which is given by(−𝑟𝐴) = 𝑘1𝐶𝐴21+ 𝑘2𝐶𝐴( 𝑘𝑚𝑜𝑙𝑚3.𝑚𝑖𝑛)The concentration CA is monitored at different time intervals and these values are reported below:Time,t, min. 0 7.5 16 35 60 85 120 170 240 360CA, kmol/m3 2.0 1.9 1.8 1.6 1.4 1.2 1.0 0.8 0.6 0.4Estimate the rate constants k1 and k2

Question

A liquid-phase reaction 𝐴 → 𝐵 + 𝐶, is carried out in a batch reactor at a temperature of 150 oC. Dissociationof reactant A to products B and C follows non-elementary rate equation which is given by(−𝑟𝐴) = 𝑘1𝐶𝐴21+ 𝑘2𝐶𝐴( 𝑘𝑚𝑜𝑙𝑚3.𝑚𝑖𝑛)The concentration CA is monitored at different time intervals and these values are reported below:Time,t, min. 0 7.5 16 35 60 85 120 170 240 360CA, kmol/m3 2.0 1.9 1.8 1.6 1.4 1.2 1.0 0.8 0.6 0.4Estimate the rate constants k1 and k2

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Solution

To estimate the rate constants k1 and k2, we need to solve the given rate equation for these constants. However, this is a non-linear equation and cannot be solved directly. Instead, we will need to use a numerical method, such as the method of least squares, to find the best fit values for k1 and k2.

Here are the steps to do this:

  1. First, we need to rearrange the rate equation to express it in terms of k1 and k2. The equation is given as (-rA) = k1CA^2 / (1 + k2CA). We can rearrange this to get: k1 = -rA * (1 + k2CA) / CA^2.

  2. Next, we need to calculate the rate of reaction (-rA) at each time point. This can be done by taking the negative of the derivative of the concentration with respect to time. For example, at t=7.5 min, -rA = -(CA at 7.5 min - CA at 0 min) / (7.5 min - 0 min).

  3. Once we have the rate of reaction at each time point, we can substitute these values, along with the corresponding concentration values, into the rearranged rate equation to get a set of equations in terms of k1 and k2.

  4. We can then solve this set of equations using a numerical method, such as the method of least squares, to find the best fit values for k1 and k2. This involves minimizing the sum of the squares of the differences between the left and right sides of the equations.

  5. The values of k1 and k2 that minimize this sum are the estimated rate constants.

Note: This is a simplified explanation and the actual process may involve more complex mathematical techniques. Also, the accuracy of the estimated rate constants will depend on the quality of the data and the appropriateness of the rate equation.

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