Design and Optimization of Catalysts: Using Modeling to ... - Accelrys
Design and Optimization of Catalysts: Using Modeling to ... - Accelrys
Design and Optimization of Catalysts: Using Modeling to ... - Accelrys
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R1<br />
Iterate <strong>and</strong> Try Again<br />
Zr<br />
R1<br />
Select catalyst<br />
material<br />
Guest molecule<br />
docking<br />
Reaction<br />
modeling<br />
• Develop mechanistic underst<strong>and</strong>ing<br />
• Create empirical model, e.g. QSAR<br />
Energy<br />
R G<br />
E a,0<br />
With<br />
catalyst<br />
– Create a function <strong>to</strong> predict properties in terms <strong>of</strong> “descrip<strong>to</strong>rs”, e.g.,<br />
solubility, binding energy, molecular surface area<br />
• Determine values <strong>of</strong> descrip<strong>to</strong>rs that yield optimum behavior, <strong>and</strong> use<br />
corresponding materials<br />
• Refine the model as you test each new material<br />
A*<br />
Z 1<br />
Z 2<br />
E a,1 E a,2<br />
P*<br />
Without<br />
catalyst<br />
Reaction Coordinate<br />
ΔH R<br />
Deactivation Success!
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