CG 5 - Multi-scale Simulations of Pharmaceutical Processes

The cross-sectional group of PVZ aims at developing computer-aided models to predict drug properties and production related material para­meters. In addition to that, even complex production processes and entire production chains shall be simulated.

Of particular interest are poorly soluble drug candidates. The research topics range from the prediction of suitable solvents for different pro­duction steps and ideal excipients for the formulation of poorly soluble compounds with simulations on molecular scale, to microscopic simula­tions of particulate systems and particulate interactions, up to macroscopic simulations to improve process control and to identify ideal process chains.

The analysis of quantitative structure-property relationships (QSPR), molecular dynamics, Monte-Carlo-Simulations, and quantum chemical computations are employed on molecular scale to predict physico­chemical properties of drugs and drug candidates as to support the process of drug synthesis and drug formulation.

Particulate streams, the interaction of streams and biofilms or cells and reactor designs are studied on microscopic scale. Finite element methods, discrete element methods, lattice Boltzmann methods, and finite volume methods are used to solve the simulation of these problems. For coupled mechanics and fluid mechanics problems, combinations of several of these methods are already well established within the group. Simulations for the optimization of process control and flow sheet simulations are investigated on macroscopic scale in order to find efficient process chains for continuous drug production.