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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Prediction vs. Experiment: Excellent Correlation<br />
H 3 C<br />
H 3 C<br />
F 3 C<br />
F 3 C<br />
Metallocene Eiso– Eatactic<br />
(kcal/mol)<br />
Predicted<br />
polymer type<br />
Observed<br />
polymer type<br />
Predicted<br />
%mmmm<br />
Observed<br />
%mmmm<br />
-0.92 elas<strong>to</strong>meric elas<strong>to</strong>meric medium 39%<br />
Cl Zr Cl<br />
Cl Zr Cl +1.6 atactic atactic low 12%<br />
Cl<br />
Cl<br />
Zr Cl<br />
Zr Cl<br />
CH 3<br />
CH 3<br />
CF 3<br />
CF 3<br />
-0.29 elas<strong>to</strong>meric elas<strong>to</strong>meric medium 31%<br />
-5.3 isotactic isotactic high 75%
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