Difference between revisions of "Diels-Alder Reaction Experimental Design"
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& & \\ | & & \\ | ||
\dot{n_3}(t) &=& \ \ k \cdot \frac{n_1(t) \ \cdot \ n_2(t)}{m_{tot}} \\ | \dot{n_3}(t) &=& \ \ k \cdot \frac{n_1(t) \ \cdot \ n_2(t)}{m_{tot}} \\ | ||
+ | & & \\ | ||
\dot{n_4}(t) &=& 0 | \dot{n_4}(t) &=& 0 | ||
\end{array} | \end{array} |
Revision as of 15:48, 8 December 2015
The Diels-Alder Reaction is an organic chemical reaction. A conjugated diene and a substituted alkene react and form a substituted cyclohexene system.
More information about the reaction can be found in ...
Model Formulation
Differential equation system:
Reaction velocity constant:
Total mass:
Temperature in Kelvin:
The ODE system is summarized to:
Optimum Experimental Design Problem
Name | Symbol | Initial value () |
Molar number 1 | ||
Molar number 2 | ||
Molar number 3 | ||
Solvent |
Name | Symbol | Value |
Molar Mass | 0.1362 | |
Molar Mass | 0.09806 | |
Molar Mass | 0.23426 | |
Molar Mass | 0.236 | |
Universal gas constant | 8.314 | |
Reference temperature | 293 | |
St.dev of measurement error | 1 |
Name | Symbol | Value |
Steric factor | ||
Steric factor | ||
Activation energie | ||
Activation energie | ||
Catalyst deactivation coefficient |
with
Name | Symbol | Interval |
Initial molar number 1 | [0.4,9.0] | |
Initial molar number 2 | [0.4,9.0] | |
Initial molar number 4 | [0.4,9.0] | |
Concentration of the catalyst | [0.0,6.0] | |
Initial molar number 1 | [20.0,100.0] |
Measurement grid
References
R. T. Morrison and R.N. Boyd. Organic Chemistry. Allyn and Bacon, Inc., 4th edition, 1983 \\ Dissertation Stefan Körkel