Project Duration:  2015-2018

Project Title
Multiscale Hierarchical Simulation Tool for Design and Property Prediction of Filled Elastomer Composites with Controlled Nanostructure

Project Coordinator
Prof. Alexei R. Khokhlov

The project is aimed at developing a commercial simulation package that provides a high-level set of integrated, versatile, GUI-based tools to design, simulate and analyze elastomeric nanocomposites composed of crosslinked linear/branched copolymers containing different types of discrete fillers. The package, which will combine various ground-breaking modeling methodologies, can also be used for studying the formation and properties of nanocomposite interpenetrating polymer networks and hydrogels as well as microphase-separated organic–inorganic hybrid composite materials. It is expected that with the multiscale simulation package to be developed and currently available multi-teraflop/petaflop computational resources, it will be possible to design and study the filled elastomeric systems containing up to several millions of atoms, using fully atomistic molecular dynamics, and simulate processes for coarse-grained nanocomposite models on length scales up to 10 μm and for time scales up to 100 μs. The successful outcome of this interdisciplinary R&D project will constitute an important advance in the state of the art and will have immediate industrial, economic and environmental impact.

Project Management Committee
1. Prof. Alexei R. Khokhlov (UUlm)
2. Prof. Burak Erman (Koç University)
3. Prof. Boris V. Potapkin (Kintech Lab)
4. Prof. Pavel G. Khalatur (UUlm)
5. Prof. Iskender Yilgor. (Koç University)
6. Dr. Andrey Knizhnik (Kintech Lab)