Directed Assembly of Rod-Coil Block Copolymers by Combined External Fields.

摘要

We combine advanced theories and computer simulation techniques to study at nano- to meso-scales (i.e., from sub-nanometers to micrometers) the behavior of nanostructured polymeric materials. We are currently working on self- and directed assembly of block copolymers, stimuli-responsive polymer brushes, polyelectrolyte adsorption and layer-by-layer assembly, and structure and properties of polymer nanocomposites. We are also working on fast Monte Carlo simulations and coarse graining of polymeric systems. All of these are at the forefront of nanoscale polymer science and engineering and have important technological applications in many fields. A characteristic of complex fluids such as polymers is that they span over largely different time and length scales (e.g., 10-12~100 s and 10-10~100 m). We therefore use a suite of computational tools, ranging from particle-based molecular simulations (molecular dynamics, Monte Carlo simulations, dissipative particle dynamics) to molecular-level theories (field theories, integral-equation theories, density-functional theories) to mesoscopic simulations (e.g., phase-field modeling and cell dynamics simulations), to investigate both thermodynamic and dynamic behavior of polymeric systems. The overarching goal is to establish the interconnections between these results at different levels, thus enabling hierarchical modeling bridging various time and length scale