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Reactive coarse-grained molecular dynamics simulations of nanoparticle/polymer nanocomposites

   Institute of Structural Analysis

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  Prof Raimund Rolfes, Dr Sven Scheffler  No more applications being accepted  Funded PhD Project (Students Worldwide)

About the Project

Synthetic nanocomposites are increasingly used in conditions where extreme mechanical loads have to be withstood. In the design of such materials, computer simulation techniques are becoming inevitable thanks to recent developments in modeling techniques and computational capacities. However, when it comes to predicting nanocomposite properties, current techniques fall short either of considering large enough systems (i.e. atomistic simulations) or accounting for the right underlying physics (i.e. continuum mechanics). In this ambitious project, we put forward a novel multiscale simulation protocol based on adapting and improving some existing techniques to develop coarse-grained models for nanoparticle-reinforced polymer nanocomposites. The characterizing feature of this project is to derive reactive coarse-grained force fields using a mapping procedure from all-atom molecular dynamics simulations. It allows simulations of large atomistic systems with an accurate description of the breaking of chemical bonds to model damage mechanisms in the materials.


The position offers an interesting research challenge combining fundamental and applied research. The successful candidate will work on extending the state of the art regarding the molecular modeling and design of high-performance nanoparticle/epoxy nanocomposites.

Employment conditions

Formal requirements include a scientific university degree (master-level) in engineering or related fields. The successful candidate will be provided with counsel and support, however, the ability for self-motivated and independent work is essential. This task requires a profound background in molecular simulations, computational mechanics, and mechanics of materials. Knowledge concerning technical aspects of composites and practical engineering skills are beneficial. Willingness to support teaching activities is expected. Good English and basic German language skills are required.

Applications should include a curriculum vitae and the usual transcripts and certificates. If the application is submitted by email, all documents should be merged into a single PDF file. Application documents should substantiate the applicant’s skills regarding the aforementioned aspects.

Please submit applications including the above-mentioned documents by February 24, 2023 concerning the internal code ‘position 129’ to [Email Address Removed]

For more information on the application process, please follow this link: 

Funding Notes

The position is initially limited to 3 years, with the possibility of extension (Salary Scale 13 TV-L, 100%, german federal states wage settlement)
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