Paid Diploma / Master's Thesis - Properties organic molecular crystals from molecular simulation - towards prediction of powder properties and parametrization of DEM models from first principles

Paid Diploma / Master's Thesis

Properties organic molecular crystals from molecular simulation - towards predicition of powder properties and parametrization of DEM models from first principles
Ref. No. DA196

To dedicated students of Chemistry, Physics, or related

OBJECTIVE

The project is at the intersection between computational materials science and pharmaceutical manufacturing. It involves the implementation of an in-silico workflow/pipeline, using various molecular simulation algorithms and tools (classical MD simulation as well as DFT calculations) to calculate a range of properties of crystalline organic molecular solids, including elastic properties, tribo charging propensity, crystal morphologies, surface energies, and amorphization propensities. The results will then be used as material descriptors to be used in higher level models for the prediction of powder properties, such as flowability or compressibility, and/or the parametrization of DEM models used for large scale simulations of powders.

WITHIN THE FRAMEWORK OF THIS DIPLOMA / MASTER’S THESIS WE OFFER THE FOLLOWING

• Extensive participation in a top-level and industrially relevant research project in an international environment

• Supervised training in the task

• Assistance of experienced staff with the implementation of innovative ideas

• Access to highly modern infrastructure on campus of Graz University of Technology

• Assistance with the publication of results

FINANCING

• Compensation on the basis of a service contract

If you are interested in writing your thesis at the interface between university research and industry/ business and to contribute to the optimization of product and process development in the pharmaceutical industry, please apply directly via our website.