project-aruz

The main goal of the proposed project is the study of processes in which complex molecular systems are formed, e.g. polymer melts and solutions, composites containing macromolecules of different internal architectures. The structure and dynamics of these systems will also be studied. Pseudo two-dimensional systems near the surfaces and three-dimensional in complex geometries (nanopores, nanoslits, nanochannels) are also going to be considered as well as the influence of heterogeneous confining surfaces, molecular crowding, anomalous diffusion, catalyst etc. on the synthesis process. The structure, viscoelastic properties (dynamics in the short- and long time scale) and percolation phenomena of the polymer systems formed in these process will also be studied. The influence of the mentioned above variables is still far from being understood, especially for systems in confined complex geometries. In this project computer simulation methods will be used to explore the complex phenomena in strongly branched polymer systems and the influence of confined space.

A large number of parameters should be taken into consideration when studying the processes of polymerization and the structure of branched polymer systems. Thus, these systems require a proper representation (models) and appropriate calculation tools. Therefore, idealized models on the microscopic levels have to be built and appropriate simulation methods should be applied to determine the properties of these models on the macroscopic level. Computer simulations are the proper tools for studying dense system containing long and highly branched macromolecules. Within the frame of this project coarse-grained models will be designed. Most of these models will be based on the discretization of space. This class of models enables to study large systems in long time scales and to answer quite general questions. Simulation methods will be designed for studies of diffusion and geometry controlled polymerization processes. The main simulation tools will be based on the concept of cooperative motion – DLL (Dynamic Lattice Liquid) and CMA (Cooperative Motion Algorithm). Additionally, a long time scale simulations will be performed on massivelyparallel dedicated simulator ARUZ (Analyzer of Real Complex Systems) located in BioNanoPark Lodz. Obtained results will be compared with experimental studies with usage of radical controlled polymerization.

The most important result of the project will be the determination of the static and dynamic properties of branched macromolecular systems as well as the impact of synthesis conditions. Obtained knowledge will help in design of new materials basing on their microscopic properties. The results could also become a starting point for the formulation of new analytic theories describing the systems studied. Static and dynamic behavior will give insight into polymers ability to effectively deliver drugs or diffusivity through pores and membranes. Obtained results will stand as a starting point to new theoretical description of structure and diffusion in complex polymer systems.