Simulation
Computerized Processes
“The geometry of a molecule, i.e. its three dimensional structure, has a crucial impact on its properties,” explains Dr. Jutta Köhler, an expert in molecular modeling at the Consortium, Wacker Chemie AG’s corporate research facility. For the development of new chemical products, it is extremely interesting to know what this structure actually looks like at the molecular level. For example, cyclodextrin molecules are arranged in such a way that they have an inner cavity that can incorporate another molecule as a guest and release it again under specific conditions. The trick here is to manufacture a cyclodextrin whose cavity is perfectly dimensioned to accommodate the guest molecule.
At WACKER’s Corporate R&D, Dr. Jutta Köhler heads a team that focuses on molecular modeling. The charge surface of the background cyclodextrin molecule was calculated with Turbomole/COSMOS-RS 2011.
At WACKER’s Corporate R&D, Dr. Jutta Köhler heads a team that focuses on molecular modeling. The charge surface of the background cyclodextrin molecule was calculated with Turbomole/COSMOS-RS 2011.
This is where simulations come in. Jutta Köhler and her team design several molecular models on the computer screen to observe the natural movements of the atoms and molecules as a function of temperature and many other factors. The best molecular model wins and is recommended to the laboratory for experimental testing.
Computer simulation of a crucible used for the manufacture of silicon ingots by the Czochralski process.
Computer simulation of a crucible used for the manufacture of silicon ingots by the Czochralski process.
From the Laboratory to Industrial-Scale Production
WACKER not only uses simulations to develop new applications, it also uses them for plant planning. Simulations enable the mapping of complete processes and production procedures prior to real-life, large-scale implementation. A wide range of techniques are employed, depending on the question at issue before specific process-optimization suggestions can be made. Depending on how extensive they are, these suggestions are verified either directly in the factory or in pilot plants. The results of the tests can then be used to refine the simulation.
