Advancing Molecularly Informed Field Theory Simulations for the In Silico Design of Polymer Formulations

• Applicant: Dr. Niklas Blagojevic
• Subject Area: Experimental and Theoretical Physics of Polymers ; Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 566501953

Polymer formulations play a crucial role in a wide range of applications, from consumer products and therapeutics to coatings and adhesives. The discovery and optimization of new formulations, particularly biodegradable and renewable alternatives, are increasingly important. However, the complex interplay of phase behavior, viscoelasticity, and self-assembly in multi-component systems presents significant challenges. Computational modeling offers an efficient alternative to experimental trial-and-error approaches, yet accurately predicting phase behavior requires resolving processes across a vast range of time and length scales - a task that remains computationally demanding. Multiscale approaches address this issue by enabling simulations that reach experimental regimes while preserving chemical specificity. This project focuses on molecularly informed field theories, a recently proposed multiscale methodology that employs the computational efficiency of field-theoretic simulations while retaining molecular-level accuracy and specificity to predict phase behavior of complex polymer formulations. The proposed workflow consists of multiple stages: all-atom simulations capture chemical specificity, which is systematically coarse-grained into a particle-based model and subsequently transformed into field-theoretic descriptions for efficient large-scale evaluation of phase behavior. The workflow is highly adaptable, offering various opportunities for refinement and extension. The objective of this research project is to systematically refine and validate each stage of the workflow while iteratively extending its applicability to increasingly complex mixtures. The initial refinement will be conducted on the experimentally well-characterized poly(ethylene oxide) - water system - a compositionally simple yet structurally rich system exhibiting complex phase behavior. The workflow will then be applied to and refined for poly(ethylene oxide)-poly(propylene oxide) block copolymers, which introduce additional molecular complexity and self-assembly behavior. Finally, the workflow will be extended to polymer-colloid mixtures, further broadening its applicability. The findings from this project will contribute to a comprehensive multiscale framework that enhances accuracy and transferability across diverse polymer formulations, enabling efficient in silico screening of new polymer formulations and accelerating the discovery of advanced materials for a wide range of applications.

• DFG Programme: WBP Fellowship
• International Connection: USA
• Host: Professor Dr. Glenn Fredrickson