Master Student Internship in Computational modelling of ionic polymer nanocomposites (M/F)

Reference : MRT-2020-Intern-008

Type: Intern
Contract type: Internship
Duration: 6 months
Place: Hautcharage



This Master research project aims at the application and development of computer modelling techniques to establish the structure-processing properties relationships for designing advanced ionic polymer nanocomposites.

While there is a substantial amount of research on conventional polymer nanocompoistes (containing bare or grafted nanoparticles dispersed in a polymer matrix) there is only a limited amount of research on ionic polymer nanocomposites. These are a family of new multifunctional materials, with improved mechanical properties, in which nanoparticles with ionic functionalities react with a polymer (either end-terminated or grafted along the chain) with a functionality of the opposite charge. The presence of oppositely charged ions at the polymer/nanofiller interphase can promote dispersion, which is always a major challenge in conventional polymer nanocomposites where the ionic interactions are absent. The effect of the ionic interaction on the interphasial region around the nanoparticle, polymer structure, nanoparticle mobility and their overall contribution to mechanical properties, such as stiffness and toughness will be researched.

In order to solve this problem equilibrium molecular simulations will be implemented in ionic polymer nanocomposites. Viscoelastic properties (storage modulus, viscosity) will be calculated from such simulations and be compared to theoretical models and experimental data. The intern will take part in on-going efforts in this direction in collaboration with a polymer chemist (LIST) and polymer physics scientists (ETH), and will be engaged in the design, preparation and optimization of novel ionic polymer nanocomposites at the Materials Research & Technology (MRT) department.  




The trainee’s task will be to:

  • Implement chemical informatics solutions (e.g. molecular dynamics) on polymers and nanoparticles
  • Statistically analyze the data and compare with experimental measurements
  • Investigate structure-properties relationship of novel ionic  nanocomposites
  • Write reports, review literature, and prepare presentantion of results

The job opens the opportunity to learn computer simulation techniques (molecular dynamics, etc.), polymer physics principles, specific knowledge in polymer nanocomposites, and develop further programming and statistics skills.





  • Master in  Chemical Engineering or Chemistry /Chemical Informatics or  Physics or Computer Science


  • Fluency in one programming language (python /Matlab/C+)
  • Experience in application  of atomistic methods or microscale simulations is beneficial
  • Strong interest for computational work
  • Experience in molecular dynamics is a plus


  • Fluent in English (oral and written)


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