Within TACsy we will develop novel theoretical techniques, algorithms, and tools to deal with the kinetics of chemical systems and we will evaluate these methods within a flagship application of industrial relevant reaction cascades. Discrete event-driven simulation tools will be key for this. Established formulations of the stochastic simulation algorithm often assume that a network is given at the outset. However, stochastic simulations can also be used as an explorative tool to find and study novel chemical behaviour in implicitly defined systems. This mode of operation is of particular importance for reactive chemical systems, where either the exact conditions that constrain the state space are unknown or the state space itself is combinatorially large or even unbound.
Within this project, discrete event-driven simulation tools will be implemented in collaboration with partners from the Harvard Medical School (HMS, first research stay, 3 months). The simulator will go beyond established ones by considering atom-level resolution and by, e.g., also exploiting symmetries in molecules. Within this project the student will also analyse the sequence of events of stochastic simulations. This will, among other things, allow us to argue about the causal structure of systems. In a later step the student will exploit the fact that a rule-based system will allow to automatically switch between levels of abstraction in a mathematically rigorous manner. The developed simulation framework will be applied in an industrial setting to analyse systems with stereospecific or stereoselective behaviour (BASF SE, second research stay, 3 months).
We are seeking an excellent and highly motivated individual with an MSc degree in computer science, applied mathematics, computational chemistry, or a related subject*. The ideal candidate has familiarity with one or more of the following areas: discrete structures, concurrency theory, stochastic simulations, or algorithmics, and should be interested in interdisciplinary studies. Proven competences in programming and ease with formal thinking are a necessity.
*Applications from students that passed master’s degree examinations that correspond to 60 of 120 ECTS credits are possible.
Principal Supervisors: Daniel Merkle, Peter Dittrich
Hosting sites: University of Southern Denmark (SDU) and FSU Jena
Planned Secondments: Harvard Medical School, BASF (DE)
Application is currently closed.