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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Homogeneous Catalysis<br />
• <strong>Design</strong> <strong>and</strong> optimization <strong>of</strong> homogeneous catalysts such as<br />
metallocenes<br />
• Typically designing lig<strong>and</strong>s for<br />
– Control <strong>of</strong> activity<br />
– Control <strong>of</strong> molecular weight<br />
– Control <strong>of</strong> tacticity<br />
• <strong>Modeling</strong> has played a significant role in improving processes,<br />
generation <strong>of</strong> patents, gaining underst<strong>and</strong>ing<br />
R 1<br />
Z<br />
N<br />
R 4<br />
MX 2<br />
R 2<br />
R 3<br />
M= metal, such as transition metal<br />
Z= bridging group such as SiR 2, C 2H 4<br />
X = halide, CH 3
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