Integrated Computer-Aided Design of Molecules and Processes using COSMO-RS
Optimal performance of chemical processes requires both optimized operating conditions and carefully selected molecules such as solvents. However, the search for optimal molecules and process concepts often has a limited focus: Either processes are optimized using a pre-defined set of molecules or molecules are selected for novel applications based on simplified process indicators. At the same time, the search for optimal molecules often relies on strongly simplified thermodynamic models that require experimentally determined group interaction parameters and confine the molecular design space. Overall, current design approaches often do not capture complex process trade-offs and are limited to prescriptive sets of molecules which likely results in suboptimal choices. To address the.
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