Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Theorie and Simulation - organized by Jens-Uwe Sommer (Leibniz-Institut für Polymerforschung Dresden, Dresden) (joint session CPP/DY)

CPP 17.2: Vortrag

Mittwoch, 24. März 2021, 09:40–10:00, CPPb

Prediction of iSCFT chemical potentials via machine learning — •Lucia Milena Wesenberg, Ludwig Schneider, and Marcus Müller — Institute for Theoretical Physics, Georg-August University Göttingen, Friedrich-Hund Platz 1, 37077 Göttingen

We explore the use of machine learning to enhance the simulation of polymeric nanostructures. Self-assembly of symmetric diblock copolymers is the chosen testing system for this purpose. Such polymers consist of two equally long blocks of different monomer types. As the two monomer types are incompatible but linked in the center of each polymer, microphase separation occurs.

Simulations of such systems often pose a challenge for particle-based models as large systems and concomitantly long time scales need to be simulated. Thus, continuum models are employed, where the dynamics can be conceived as the relaxation towards the local minimum of a free-energy basin and jumps between such basins. These models reduce the degrees of freedom by integrating out the molecular degrees of freedom. The most detailed continuum model investigated here is the Self-Consistent Field Theory (SCFT). Unfortunately, dynamic SCFT requires the chemical potential of a non-equilibrium morphology that is computationally expensive to obtain. The SCFT potential calculation is an iterative process, and the stability of the algorithm depends heavily on the starting conditions. Our machine learning approach provides suitable initial conditions for the algorithm. The predicted starting conditions reduce the computational effort considerably.