| Multiscale Modeling of Self-Assembled Polyelectrolyte Membranes |
Alexander V. Neimark
Dept. of Chemical and Biochemical Engineering
Rutgers, The State University of New Jersey
98 Brett Road, Piscataway, NJ 08854-8058
Email: aneimark@rutgers.edu
Web: http://sol.rutgers.edu/aneimark.html |
Polyelectrolyte membranes often possess a hierarchical structure. They are built of nanoscale hydrophilic and hydrophobic blocks arranged in self-assembled mesoscopic structures. Depending on the system and the environmental conditions, these self-assembled structures may have either regular symmetric or disordered fractal morphologies. Transport, mechanical, and rheological properties of a self-assembled system depend not only on its chemical composition but also on its morphology. Thus, the structure formation is the key problem that is to be considered toward a better understanding of engineering properties of self-assembled systems. The hierarchical structure of polymer systems implies a hierarchical structure of a suite of modeling tools, which must span many orders of magnitude of spatial and temporal scales. I will present an overview of multiscale simulation methods employed in our group, which enable us to describe the macroscopic properties of complex systems from ab-initio quantum mechanical calculations of electron density to atomistic molecular dynamics and Monte Carlo simulations to coarse-grained mesocsopic methods of dissipative particle dynamics. The methods will be illustrated on the example of structure formation and transport in polyelectrolyte membranes, such as Nafion and sulphonated block-copolymers, which are employed in fuel cells and protective clothing.
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