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Research field: process simulation
- Analytic Method development and validation
- Thermodynamic and quantum chemical models for process simulation
- Aspen Plus, CHEMCAD, DDBSP
- Data correlation for the prediction of grease properties
Title: UNISAC - Method development
The process simulators require mathematical models for the design and optimization of the process parameters to be used experimentally. In particular, the behavior of complex molecules, such as pharmaceuticals, can only be described poorly with previous methods.
My aim is the further development of the segment based UNISAC model, where experimental data is used for the regression of segment surfaces of structural groups.
New molecules can be fragmented into these groups to predict the real thermodynamic behavior in a mixture.