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Zawartość zarchiwizowana w dniu 2022-12-23

Dynamics of novel polymer systems of complex topology composed of strongly anisotropic monomers. Theory and computer simulation

Cel

Goal of the project is the development of dynamical theory, methods of computer simulations and prediction on this base the dynamical properties of novel polymer systems of complex topology (LC polymer network, interpenetrating, semi-interpenetrating and multicomponent polymer networks, polymer brushes and grafted polymer molecules) consisting both of isotropic and of highly anisotropic monomers. Combination of such usually incompatible flexible and semiflexible, rod-like or LC polymers is very important for modification of properties of polymer systems in numerous industrial applications from construction materials and up to proton exchange membranes for efficient and ecologically clean sources of energy. This project was stimulated and is very closely connected with more common program of European Science Foundation SUPERNET, which includes the experimental part (synthesis and characterization) of novel polymer systems of complex topology. Program SUPERNET was prepared by the authors of present INTAS project and already approved by ESF as 5 year project starting from 1999. Present INTAS project is the theoretical base for ESF SUPERNET program that's why the success of INTAS project is very important for success of more global ESF SUPERNET project.

Due to these reasons the main directions of present INTAS project are:
1) to develop the new theoretical approaches for prediction of properties of novel anisotropic polymer systems of complex topology (mechanical behaviour, NMR, neutron and light scattering, dielectric relaxation,);
2) to elaborate novel effective methods for simulation of such systems and computer programs including those for most efficient massively parallel computer systems consisting of hundreds of processor elements like Cray T3E;
3) to fulfil the long scale simulation of these large scale complex polymer systems (up to tens of nanoseconds times for systems consisting of tens thousands atoms);
4) to fulfil interdisciplinary investigation of polymer systems of complex topology in framework of combined ESF (experiment) - INTAS (theory) program.

Five research teams (three from INTAS members and two from Russia) will be involved in the project. St. Petersburg's team is responsible for contribution in the field of analytical theory. In the field of computer simulation all teams are involved. They complement each other due to their well known state of art experience in application of different methods: Monte-Carlo (Professor K. Binder), Brownian Dynamics (Professor A. Darinskii), Molecular Dynamics of LC (Prof M. Allen), Molecular Dynamics with full atomic details of specific polymer systems for construction materials and for proton exchange membranes (Professor F. Sundholm) and Coalitional Dynamics (Professor N. Balabaev).

Such combined (ESF and INTAS) investigation will be truly interdisciplinary because it includes both synthesis, characterization, theory and computer simulation of the same polymer structures of complex topology which allow to find both the best ways of synthesis and better understanding of the final structure and dynamics of these systems which are important in numerous practical applications from construction materials and up to proton exchange membranes for fuel cells.

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System finansowania

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Koordynator

Helsinki University
Wkład UE
Brak danych
Adres
A.I.Virtasen Aukio 1
00014 Helsinki
Finlandia

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Uczestnicy (4)