Notice: Undefined index: HTTP_ACCEPT_LANGUAGE in /var/www/html/includes/fonctions.php on line 182
Institut Charles Sadron

Institut Charles Sadron News

  1. Home
  2. Emplois & Stages
  3. Profiling PBTTT8O Polymer Polymorphs with Molecular Dynamics Simulations
Titre : Profiling PBTTT8O Polymer Polymorphs with Molecular Dynamics Simulations
Responsable : Meyer Hendrik (TSP)
Description du projet
Background. Controlling different crystalline polymer forms (polymorphs) is essential in realizing high performance organic electronics, such as thermoelectric devices (TEs), which turn waste heat into electricity. The state-of-the-art polymer used in organic TEs is PBTTT (Fig.1) however control over the optimal molecular packing is experimentally challenging. Currently, chemical tuning (oxygenation) of the side-chains is being explored to maximize polymer self-assembly and induce different polymorphs by the SYCOMMOR group at ICS in collaboration with ICPEES (N. Leclerc) [1]. Characterizing the structure of previously undiscovered crystalline forms is however near impossible without sub nm resolution of the polymer chains. PhD Project. Molecular dynamics (MD) simulations provide a route to grow polymer crystals representative of experiments and interpret diffraction patterns from experiment. However appropriate coarse-grained models of conjugated polymers, such as PBTTT, are sadly lacking in simulations. The Theory and Simulation of Polymers Group (TSP) team at ICS was recently successful in growing the first large-scale multi-lamellar crystals of Polyethylene in MD simulations, see Fig. 2, using a coarse-grained united-monomer model. The aim of this project is to extend this model to PBTTT/OEG and to aid in the characterization of diffraction patterns of different polymorphs, through direct comparison with experimental structure factors (Fig. 3). Profile. Candidates with a disposition for numerical or simulation work, a solid understanding of statistical mechanics and programming experience are highly sought after. Familiarity with LAMMPS and High-Performance computing clusters of the CNRS (Adastra/Jean-Zay) is favorable but by no means a prerequisite. The project will provide ample opportunity to interact with leading simulation experts in the TSP team as well as travel to international conferences.
Informations complémentaires

Fin de l'offre : 06/06/2025

Lien externe : https://edpcp.u-strasbg.fr/

Brinkmann_Meyer_Fall_ICS 2025.pdf