Abstract:
This thesis presents the development and simulation of batch and continuous crystallization
models. Especially, models are derived for simulating batch and continuous enantioselec-
tive preferential crystallization processes in single and coupled crystallizers. Such processes
are highly important in chemical and pharmaceutical industries. The effects of nucleation,
growth, and fines dissolution phenomena on the crystal size distribution (CSD) are inves-
tigated. For the first time continuous preferential crystallization is investigated and the
effects of different seeding and operating strategies on the process are analyzed. To judge
the quality of the process some goal functions are used, such as purity, productivity, yield
and mean crystal size of the preferred enantiomer. The semi-discrete high resolution finite
volume schemes (HR-FVS) and the discontinuous Galerkin (DG) finite element method
are proposed for solving these models. The resulting systems of ordinary differential equa-
tions (ODEs) are solved by using explicit and nonlinearly stable high order Runge- Kutta
method. The schemes satisfy the total variation bounded (TVB) property which guarantees
the positivity of the schemes, for example the non-negativity of CSD in the present case.
The suggested methods have capabilities to capture sharp discontinuities and narrow peaks
of the CSD. In DG-schemes, the accuracy of the method can be improved by introducing
additional nodes in the same solution element and, thus, avoids the expansion of mesh
stencils which is normally observed in high order finite volume schemes. For that reason,
the method can be easily applied up to boundary cells without loosing accuracy. It was
found that the proposed numerical schemes have the capability to solve the given models
more efficiently and accurately. The results support process design and optimization.