Dynamic Multiscale Simulation of Polyelectrolyte Nanoassemblies
Abstract
The goal of this project is to develop a fundamental understanding of how fluid flows, electric fields, and surface patterning affect polyelectrolyte adsorption, self-assembly, and transport near solid surfaces. Polyelectrolytes are charged polymers whose behavior is central to Army-relevant technologies (e.g., biochemical sensors, surface functionalization) but poorly understood. Brownian dynamics simulations---a coarse-grained simulation method suitable for describing non-equilibrium polymer behavior---have been applied to study polyelectrolyte adsorption in shear flow, polyelectrolyte adsorption onto patterned surfaces, dendrimer and hyperbranched polymer adsorption, and polyelectrolyte electrophoresis. Along with complementary continuum-level models, the simulations yield insight into how to design fluid flows, electric fields, and surface patterning to control the behavior of single polyelectrolyte molecules. The knowledge gained lays the foundation for future studies involving multiple molecules and more complex physical phenomena.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 21, 2008
- Accession Number
- ADA499359
Entities
People
- Satish Kumar
Organizations
- University of Minnesota