Difference between revisions of "Diels-Alder Reaction Experimental Design"

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  k = k_1 \ \cdot \ exp(- \frac{E_1}{R} \cdot (\frac{1}{T} \ - \ \frac{1}{T_{ref}}) ) + k_{cat} \cdot \ c_{cat} \cdot \ exp(-\lambda \ cdot \ t)
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  k = k_1 \ \cdot \ exp(- \frac{E_1}{R} \cdot (\frac{1}{T} \ - \ \frac{1}{T_{ref}}) ) + k_{cat} \cdot \ c_{cat} \cdot \ exp(-\lambda \ \cdot \ t) \ \cdot \ exp( - \frac{E_{cat}}{R} \cdot (\frac{1}{T} \ - \ \frac{1}{T_{ref}}) )
 
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Revision as of 10:44, 4 December 2015

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Model Formulation

Differential equation system:

\begin{array}{rcl} \dot{n_1}(t) &=& -k \cdot \frac{n_1(t) \ \cdot \ n_2(t)}{m_{tot}}, \\ & & \\ \dot{n_2}(t) &=& -k \cdot \frac{n_1(t) \ \cdot \ n_2(t)}{m_{tot}}, \\ & & \\ \dot{n_2}(t) &=& \ \ k \cdot \frac{n_1(t) \ \cdot \ n_2(t)}{m_{tot}} \end{array}

Reaction velocity constant:

k = k_1 \ \cdot \ exp(- \frac{E_1}{R} \cdot (\frac{1}{T} \ - \ \frac{1}{T_{ref}}) ) + k_{cat} \cdot \ c_{cat} \cdot \ exp(-\lambda \ \cdot \ t) \ \cdot \ exp( - \frac{E_{cat}}{R} \cdot (\frac{1}{T} \ - \ \frac{1}{T_{ref}}) )

Parameters

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